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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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/ID_450-65fee052/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_450-65fee052/inputs/seq.fa: 2 curr_seq: _UCUCACCAGCACCCCUUUCCC_ curr_seq: _GGGAAAGGGGUGCUGGUGAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCUCACCAGCACCCCUUUCCC chainId: B, chainSeq: GGGAAAGGGGUGCUGGUGAGA 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: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 658.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423164 (E_RNA) where: Base-Base interactions energy: -5.243 where: short stacking energy: -5.243 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: 759.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -350.422957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.795780 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -78.838 Base-Backbone interact. energy: -0.788 local terms energy: -114.618282 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 11.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.607341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395967 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -93.945 Base-Backbone interact. energy: -0.320 local terms energy: -104.774118 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 13.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -432.789752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.789752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.731432 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.103 local terms energy: -123.103905 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 3.942 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -376.113110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.113110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115892 (E_RNA) where: Base-Base interactions energy: -279.406 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.392 local terms energy: -108.316985 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -325.384827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.384827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091604 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.262 local terms energy: -98.206254 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 7.707 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -383.176041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.176041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.869255 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.828 local terms energy: -94.503963 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -287.850963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.850963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.299390 (E_RNA) where: Base-Base interactions energy: -216.442 where: short stacking energy: -67.250 Base-Backbone interact. energy: -1.270 local terms energy: -89.587390 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 19.448 (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: 2 Temperature: 1.250000 Total energy: -318.695033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.695033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691400 (E_RNA) where: Base-Base interactions energy: -231.547 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.092 local terms energy: -104.788763 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 16.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -260.400460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.400460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618828 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.503 local terms energy: -82.285887 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 18.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -264.921354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.921354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.065913 (E_RNA) where: Base-Base interactions energy: -193.637 where: short stacking energy: -72.743 Base-Backbone interact. energy: 0.486 local terms energy: -101.131212 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 26.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -375.006092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.006092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571480 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.467 local terms energy: -111.330470 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 15.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -483.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280923 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.069 local terms energy: -121.788091 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -28.949 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135921 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.720 local terms energy: -116.323382 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -374.513129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.513129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.584630 (E_RNA) where: Base-Base interactions energy: -277.763 where: short stacking energy: -90.408 Base-Backbone interact. energy: 0.415 local terms energy: -107.431976 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -407.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.098397 (E_RNA) where: Base-Base interactions energy: -299.804 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.331 local terms energy: -113.963996 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805863 (E_RNA) where: Base-Base interactions energy: -281.774 where: short stacking energy: -96.213 Base-Backbone interact. energy: 0.656 local terms energy: -107.687642 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 11.107 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.494813 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.078 local terms energy: -110.467969 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 8.671 (S_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: -354.196165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211876 (E_RNA) where: Base-Base interactions energy: -243.121 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.444 local terms energy: -120.647322 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -316.807308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.321151 (E_RNA) where: Base-Base interactions energy: -229.924 where: short stacking energy: -88.932 Base-Backbone interact. energy: 0.338 local terms energy: -105.556586 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 16.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -298.275777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.275777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.781408 (E_RNA) where: Base-Base interactions energy: -231.354 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.442 local terms energy: -86.292865 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 18.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -499.885382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252894 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.069 local terms energy: -125.447248 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 3.368 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -398.237090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.009994 (E_RNA) where: Base-Base interactions energy: -290.963 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.137 local terms energy: -118.858009 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -427.999646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329213 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.116 local terms energy: -110.627808 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -384.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.723032 (E_RNA) where: Base-Base interactions energy: -290.172 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.540 local terms energy: -103.630015 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -410.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.663801 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -99.382 Base-Backbone interact. energy: -1.023 local terms energy: -103.554231 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -403.001527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996573 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.221 local terms energy: -107.026520 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -435.108146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.108146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.083610 (E_RNA) where: Base-Base interactions energy: -318.146 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.187 local terms energy: -124.750974 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 7.975 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -388.208324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.208324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.753534 (E_RNA) where: Base-Base interactions energy: -289.927 where: short stacking energy: -116.339 Base-Backbone interact. energy: 0.146 local terms energy: -109.972930 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 11.545 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -393.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.248711 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.208 local terms energy: -108.372423 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -353.988732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.988732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.583431 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -99.779 Base-Backbone interact. energy: 1.754 local terms energy: -94.532192 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -503.283833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.860656 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.896 local terms energy: -132.325348 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -444.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395211 (E_RNA) where: Base-Base interactions energy: -328.540 where: short stacking energy: -125.965 Base-Backbone interact. energy: -0.331 local terms energy: -124.631862 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -411.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.731017 (E_RNA) where: Base-Base interactions energy: -294.767 where: short stacking energy: -113.427 Base-Backbone interact. energy: 0.080 local terms energy: -127.846831 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -454.362158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.362158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.797148 (E_RNA) where: Base-Base interactions energy: -346.567 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.138 local terms energy: -115.320773 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -392.769034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.185542 (E_RNA) where: Base-Base interactions energy: -290.326 where: short stacking energy: -92.918 Base-Backbone interact. energy: -0.393 local terms energy: -112.051977 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -457.482443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.482443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.498242 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.780 local terms energy: -118.875019 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -400.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770798 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -107.996 Base-Backbone interact. energy: -1.333 local terms energy: -110.544134 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 11.868 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -474.359966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.359966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557207 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.222 local terms energy: -126.040630 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.344814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296252 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.582 local terms energy: -122.463355 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 18.951 (S_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: -410.871629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.933029 (E_RNA) where: Base-Base interactions energy: -318.714 where: short stacking energy: -107.950 Base-Backbone interact. energy: 0.074 local terms energy: -103.643762 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -516.862505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.862505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813022 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.152 local terms energy: -127.698925 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -450.273583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.667745 (E_RNA) where: Base-Base interactions energy: -337.959 where: short stacking energy: -120.958 Base-Backbone interact. energy: -1.863 local terms energy: -120.043381 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -457.492205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.262259 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.144 local terms energy: -130.020993 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 14.770 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -390.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.084560 (E_RNA) where: Base-Base interactions energy: -283.500 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.622 local terms energy: -125.962937 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 19.785 (S_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: 6 Temperature: 1.100000 Total energy: -465.677713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.677713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995287 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.385 local terms energy: -124.497121 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 8.318 (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: 6 Temperature: 1.150000 Total energy: -403.527468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.527468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.759645 (E_RNA) where: Base-Base interactions energy: -316.725 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.500 local terms energy: -98.475642 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -485.844803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.128063 (E_RNA) where: Base-Base interactions energy: -363.110 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.266 local terms energy: -128.752119 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 6.283 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -429.041220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.069013 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -127.220 Base-Backbone interact. energy: -1.160 local terms energy: -130.174568 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -403.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.515049 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.006 local terms energy: -115.546115 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 6.611 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -400.095603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877091 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.793 local terms energy: -106.361131 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -30.517 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -535.109547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.109547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845313 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.121 local terms energy: -142.944119 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.306 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.487001 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.317 local terms energy: -125.803668 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 14.640 (S_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: 7 Temperature: 1.000000 Total energy: -447.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777274 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.389 local terms energy: -121.532072 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 6.183 (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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -476.962674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020312 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.426 local terms energy: -133.308759 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -405.147558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.147558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.143093 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.863 local terms energy: -114.951035 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 11.996 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -511.301210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011623 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.868 local terms energy: -131.208782 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -39.515 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -397.046528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.046528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.448293 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -109.506 Base-Backbone interact. energy: 0.242 local terms energy: -110.855018 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 12.402 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -418.860662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.860662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.159534 (E_RNA) where: Base-Base interactions energy: -308.666 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.308 local terms energy: -118.208735 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -464.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.796167 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.382 local terms energy: -124.390441 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -411.641119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.128773 (E_RNA) where: Base-Base interactions energy: -316.139 where: short stacking energy: -109.674 Base-Backbone interact. energy: -1.047 local terms energy: -103.942224 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -555.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160431 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.256 local terms energy: -142.281230 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 4.538 (S_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: 8 Temperature: 0.950000 Total energy: -486.830228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.830228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170634 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.388 local terms energy: -130.760114 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 10.340 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -514.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880038 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.475 local terms energy: -130.187168 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -436.924113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.924113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.849895 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -112.545 Base-Backbone interact. energy: -1.670 local terms energy: -110.645768 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -512.055057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049221 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.039 local terms energy: -143.992043 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.865486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.865486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511636 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.142 local terms energy: -111.974507 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -440.855606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.854625 (E_RNA) where: Base-Base interactions energy: -328.154 where: short stacking energy: -113.963 Base-Backbone interact. energy: 2.433 local terms energy: -121.133585 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -402.292354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.292354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.066641 (E_RNA) where: Base-Base interactions energy: -286.688 where: short stacking energy: -110.984 Base-Backbone interact. energy: -1.927 local terms energy: -128.932721 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 14.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -469.303097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.303097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811415 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.116 local terms energy: -120.477000 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -433.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.187184 (E_RNA) where: Base-Base interactions energy: -331.224 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.016 local terms energy: -109.947775 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -567.335279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.335279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899962 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.066 local terms energy: -147.823567 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 3.565 (S_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: 9 Temperature: 0.950000 Total energy: -513.990217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.990217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692966 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.105 local terms energy: -133.972782 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 5.703 (S_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: 9 Temperature: 1.000000 Total energy: -465.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361281 (E_RNA) where: Base-Base interactions energy: -341.768 where: short stacking energy: -134.147 Base-Backbone interact. energy: 1.380 local terms energy: -139.973605 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -543.157944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480617 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.845 local terms energy: -150.782294 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.996166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.996166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.959106 (E_RNA) where: Base-Base interactions energy: -307.403 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.377 local terms energy: -111.915062 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -442.702404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.702404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.127240 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.004 local terms energy: -128.546040 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -449.871140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.776374 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.381 local terms energy: -120.864849 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 4.905 (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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -529.268053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.268053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332705 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.476 local terms energy: -139.368105 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -378.040160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.040160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107771 (E_RNA) where: Base-Base interactions energy: -287.863 where: short stacking energy: -107.329 Base-Backbone interact. energy: 0.989 local terms energy: -103.233331 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -465.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.312484 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.095 local terms energy: -122.916613 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -563.602719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326183 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.282 local terms energy: -153.370084 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 4.723 (S_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: -535.070239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379920 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.263 local terms energy: -146.417029 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -37.761 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -535.384570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652818 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.561 local terms energy: -140.075134 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 7.268 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -459.458564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.458564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447156 (E_RNA) where: Base-Base interactions energy: -345.144 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.171 local terms energy: -123.131872 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -469.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241352 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -125.740 Base-Backbone interact. energy: 1.031 local terms energy: -120.489884 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 4.688 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -410.024242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.024242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.545633 (E_RNA) where: Base-Base interactions energy: -308.325 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.703 local terms energy: -107.517075 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 6.521 (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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -523.253959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707306 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.832 local terms energy: -133.988148 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -437.737879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.737879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415526 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.484 local terms energy: -112.925315 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -496.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.942421 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.415 local terms energy: -131.994705 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.260 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -368.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435348 (E_RNA) where: Base-Base interactions energy: -280.283 where: short stacking energy: -109.842 Base-Backbone interact. energy: 1.487 local terms energy: -107.639000 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 18.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -561.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303762 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.272 local terms energy: -146.911128 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -526.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734287 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.473 local terms energy: -138.618104 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.564 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: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -555.615075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391531 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -156.521 Base-Backbone interact. energy: -1.040 local terms energy: -139.483057 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.637 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -476.116546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.181827 (E_RNA) where: Base-Base interactions energy: -342.557 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.757 local terms energy: -139.867330 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 7.065 (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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -438.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.165246 (E_RNA) where: Base-Base interactions energy: -329.627 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.088 local terms energy: -117.449792 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -28.663 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -561.096535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751152 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.298 local terms energy: -140.543095 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -44.557 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -430.313641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.313641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.061366 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.503 local terms energy: -122.217825 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -571.691708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266798 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.003 local terms energy: -139.833501 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -47.167 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -449.794354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.794354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915036 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.633 local terms energy: -122.964264 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 8.121 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -359.930592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942309 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.571 local terms energy: -92.067927 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -563.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791170 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.074 local terms energy: -144.436247 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -39.401 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -523.585835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.585835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592707 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -147.118 Base-Backbone interact. energy: 0.042 local terms energy: -133.536227 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -550.506589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.315449 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.351 local terms energy: -134.464230 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 3.809 (S_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: 12 Temperature: 1.050000 Total energy: -480.305331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949652 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.152 local terms energy: -134.877195 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -31.634 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -587.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679803 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.352 local terms energy: -147.548621 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -444.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177544 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -119.408 Base-Backbone interact. energy: 1.868 local terms energy: -108.931776 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.489 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -587.825929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345694 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.212 local terms energy: -143.549667 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -399.791625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.171242 (E_RNA) where: Base-Base interactions energy: -303.713 where: short stacking energy: -118.636 Base-Backbone interact. energy: -1.183 local terms energy: -108.275785 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 13.380 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -392.778224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.778224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.828557 (E_RNA) where: Base-Base interactions energy: -297.552 where: short stacking energy: -116.555 Base-Backbone interact. energy: -1.195 local terms energy: -116.081991 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 22.050 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -435.353566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.353566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560213 (E_RNA) where: Base-Base interactions energy: -328.258 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.523 local terms energy: -121.779313 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -38.546 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -550.265775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152764 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.077 local terms energy: -162.546505 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.773026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234261 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.320 local terms energy: -152.856577 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -514.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912851 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.540 local terms energy: -145.676348 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 7.194 (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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -582.625530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164994 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.180 local terms energy: -144.968387 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.069120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.948016 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -128.006 Base-Backbone interact. energy: 0.249 local terms energy: -129.162291 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -598.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745989 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.279 local terms energy: -158.869301 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.576 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -453.146522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.361382 (E_RNA) where: Base-Base interactions energy: -342.998 where: short stacking energy: -119.942 Base-Backbone interact. energy: 0.120 local terms energy: -114.483619 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -26.823 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -385.158938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126072 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -102.018 Base-Backbone interact. energy: 1.033 local terms energy: -133.204495 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 12.967 (S_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: 13 Temperature: 1.300000 Total energy: -384.050516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.195444 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.093 local terms energy: -112.863213 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 14.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -466.018955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.018955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.571491 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.178 local terms energy: -128.917490 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 10.553 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -562.802111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442789 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -159.393 Base-Backbone interact. energy: 0.621 local terms energy: -151.821480 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -543.233227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794097 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.281 local terms energy: -150.352024 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -605.206111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231467 (E_RNA) where: Base-Base interactions energy: -450.749 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.322 local terms energy: -154.160137 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775274 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.126 local terms energy: -132.329318 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -604.956263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155581 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.086 local terms energy: -154.622605 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.017 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -462.658052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.490646 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.570 local terms energy: -124.867605 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 6.833 (S_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: 14 Temperature: 1.200000 Total energy: -460.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.928298 (E_RNA) where: Base-Base interactions energy: -352.358 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.187 local terms energy: -111.383304 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 3.603 (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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -386.824921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.824921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.493707 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.362 local terms energy: -94.649544 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -495.207626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.207626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890199 (E_RNA) where: Base-Base interactions energy: -367.050 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.014 local terms energy: -131.826835 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -386.298378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557255 (E_RNA) where: Base-Base interactions energy: -277.996 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.525 local terms energy: -117.036274 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -558.426207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225331 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -155.538 Base-Backbone interact. energy: 0.455 local terms energy: -153.760961 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -607.444068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.444068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488539 (E_RNA) where: Base-Base interactions energy: -454.744 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.251 local terms energy: -152.493089 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -47.083 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -546.119870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877988 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.207 local terms energy: -148.795171 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 8.758 (S_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: 15 Temperature: 1.050000 Total energy: -615.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.305261 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.075 local terms energy: -160.652388 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -497.989693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.989693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.825496 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -132.460 Base-Backbone interact. energy: -0.143 local terms energy: -140.913601 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 4.836 (S_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: 15 Temperature: 1.150000 Total energy: -482.797431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654436 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.375 local terms energy: -133.339852 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -34.965 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -447.152840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.152840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.361600 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.328 local terms energy: -121.766405 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -513.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404427 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.639 local terms energy: -136.462151 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -426.538820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583119 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -124.810 Base-Backbone interact. energy: -1.272 local terms energy: -132.317257 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -381.617530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.096494 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.823 local terms energy: -101.639574 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 17.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -614.894931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.171860 (E_RNA) where: Base-Base interactions energy: -455.070 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.187 local terms energy: -159.915382 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -43.215 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: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -561.027103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844567 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.224 local terms energy: -148.988573 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 4.817 (S_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: 16 Temperature: 1.000000 Total energy: -620.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.781014 (E_RNA) where: Base-Base interactions energy: -458.444 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.589 local terms energy: -161.748193 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -531.584146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.584146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977756 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.238 local terms energy: -130.563587 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -499.940769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485565 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.045 local terms energy: -131.630859 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 5.545 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -494.658138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.658138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.698863 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.663 local terms energy: -116.409459 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -510.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.198052 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.126 local terms energy: -132.117121 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -41.534 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -439.437893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.437893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.244322 (E_RNA) where: Base-Base interactions energy: -327.633 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.846 local terms energy: -119.765656 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 8.806 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -503.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.790259 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.003 local terms energy: -125.271632 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 3.425 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -393.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070312 (E_RNA) where: Base-Base interactions energy: -281.310 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.194 local terms energy: -117.566364 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -614.767170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.884245 (E_RNA) where: Base-Base interactions energy: -453.859 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.277 local terms energy: -160.748336 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.318 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: 17 Temperature: 0.950000 Total energy: -625.585842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.585842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.937495 (E_RNA) where: Base-Base interactions energy: -451.748 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.575 local terms energy: -173.614012 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -561.651676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.651676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262927 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.128 local terms energy: -158.227236 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 4.611 (S_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: 17 Temperature: 1.050000 Total energy: -542.932378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046159 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -151.561 Base-Backbone interact. energy: 0.209 local terms energy: -144.574400 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -541.068691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494306 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.318 local terms energy: -150.078666 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -552.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875298 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.088 local terms energy: -146.918453 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -45.651 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -498.572780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.572780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028333 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.268 local terms energy: -123.945063 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -41.426 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: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -556.459394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.775359 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -157.585 Base-Backbone interact. energy: 3.977 local terms energy: -137.607910 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -45.931 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -415.781449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.184744 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -117.742 Base-Backbone interact. energy: 0.749 local terms energy: -115.033391 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -426.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.805997 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -114.538 Base-Backbone interact. energy: 0.567 local terms energy: -127.678177 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -33.107 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: 18 Temperature: 0.900000 Total energy: -634.083247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.083247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.293761 (E_RNA) where: Base-Base interactions energy: -466.928 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.001 local terms energy: -167.364666 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -601.862664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164666 (E_RNA) where: Base-Base interactions energy: -451.486 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.115 local terms energy: -150.563624 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.161 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -558.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523670 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -163.204 Base-Backbone interact. energy: 1.611 local terms energy: -141.753394 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -541.126585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.999472 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.162 local terms energy: -147.309515 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -597.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241730 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.007 local terms energy: -152.020327 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -528.005852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.824963 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.531 local terms energy: -144.814044 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 7.819 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -577.377730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003375 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.255 local terms energy: -150.598655 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -520.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.423027 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.327 local terms energy: -120.528699 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -409.557045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298064 (E_RNA) where: Base-Base interactions energy: -300.411 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.299 local terms energy: -112.587180 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -436.250859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.250859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.659095 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.506 local terms energy: -112.663061 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -629.708648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.708648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913666 (E_RNA) where: Base-Base interactions energy: -467.291 where: short stacking energy: -181.420 Base-Backbone interact. energy: -0.000 local terms energy: -162.622765 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -603.631018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896799 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.005 local terms energy: -154.284688 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -45.334 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -578.575965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631340 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.206 local terms energy: -143.389474 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -610.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572844 (E_RNA) where: Base-Base interactions energy: -452.189 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.007 local terms energy: -158.377317 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.875 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -536.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893997 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.021 local terms energy: -135.853360 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.473 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -590.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650068 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.010 local terms energy: -152.430355 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -513.907643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718217 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.010 local terms energy: -119.783463 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 4.811 (S_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: 19 Temperature: 1.250000 Total energy: -532.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963758 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.088 local terms energy: -131.599029 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -41.918 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -417.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678550 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -107.383 Base-Backbone interact. energy: 0.085 local terms energy: -110.625531 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -434.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.345509 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -124.719 Base-Backbone interact. energy: 0.864 local terms energy: -118.081488 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 5.925 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -624.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010949 (E_RNA) where: Base-Base interactions energy: -459.593 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.043 local terms energy: -165.375217 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -605.888729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083332 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.439 local terms energy: -166.092544 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -609.665982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741666 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.918269 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.050 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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -564.502878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684562 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.313 local terms energy: -140.333035 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -599.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280556 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.173 local terms energy: -145.335821 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -525.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.200109 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.422 local terms energy: -137.939155 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 3.078 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -548.744247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336022 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.177 local terms energy: -133.846728 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -44.968 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -513.774694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126781 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.373 local terms energy: -118.963238 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -446.955474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.955474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.721842 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.486 local terms energy: -99.410629 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 2.766 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -399.334386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.334386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969741 (E_RNA) where: Base-Base interactions energy: -298.060 where: short stacking energy: -106.721 Base-Backbone interact. energy: 2.606 local terms energy: -113.515636 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -634.450359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.450359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.725858 (E_RNA) where: Base-Base interactions energy: -469.309 where: short stacking energy: -180.834 Base-Backbone interact. energy: -0.002 local terms energy: -165.414688 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.789 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -621.385161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.385161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.572033 (E_RNA) where: Base-Base interactions energy: -456.746 where: short stacking energy: -178.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.825515 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -596.851214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160523 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.138 local terms energy: -155.567785 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -622.112446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.470135 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.002 local terms energy: -169.530523 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.472 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -563.445397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655059 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.256 local terms energy: -138.772754 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -566.780217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838687 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.030 local terms energy: -128.279913 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -517.180231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.180231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340806 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -138.724 Base-Backbone interact. energy: 0.690 local terms energy: -134.301814 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -452.008239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239545 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.517 local terms energy: -121.366524 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 6.231 (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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -492.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760154 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.353 local terms energy: -122.444055 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.153 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -411.390964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.054046 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -125.563 Base-Backbone interact. energy: 2.441 local terms energy: -120.034954 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -631.473023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.473023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.167410 (E_RNA) where: Base-Base interactions energy: -462.525 where: short stacking energy: -181.933 Base-Backbone interact. energy: -0.001 local terms energy: -169.641607 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.659 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -614.736476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861421 (E_RNA) where: Base-Base interactions energy: -450.586 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.002 local terms energy: -164.273906 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.854 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: 22 Temperature: 1.000000 Total energy: -609.617162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665486 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.004 local terms energy: -163.721871 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -594.731952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062799 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.353 local terms energy: -153.367453 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -45.258 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: 22 Temperature: 1.100000 Total energy: -575.454779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974468 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.578 local terms energy: -144.973519 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.305 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -571.825498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362677 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.980 local terms energy: -141.506844 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -542.086793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498654 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.105 local terms energy: -140.853148 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -513.024108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.310962 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -145.728 Base-Backbone interact. energy: 0.842 local terms energy: -128.616051 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 1.287 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -479.122501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694358 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.739 local terms energy: -113.094202 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 6.572 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -402.659369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.659369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.796204 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -111.187 Base-Backbone interact. energy: 0.523 local terms energy: -113.877999 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -639.226761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.226761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.327952 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -183.707 Base-Backbone interact. energy: -0.813 local terms energy: -170.538562 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -620.895209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.895209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941608 (E_RNA) where: Base-Base interactions energy: -462.878 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.001 local terms energy: -158.070870 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -622.405010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.405010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.506007 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -181.691 Base-Backbone interact. energy: -0.811 local terms energy: -149.664334 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -590.659831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.659831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920864 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.008 local terms energy: -146.325775 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -45.327 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -584.272683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.272683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595384 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.434 local terms energy: -149.579042 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.120 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -551.842550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036806 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.174 local terms energy: -141.136123 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -40.096 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -573.509518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972028 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.059 local terms energy: -143.106662 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -485.891453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.891453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.273694 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -145.933 Base-Backbone interact. energy: 3.091 local terms energy: -115.536401 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -502.038629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504124 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -139.195 Base-Backbone interact. energy: 2.245 local terms energy: -125.368941 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -394.085717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.085717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.296053 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.888 local terms energy: -96.591506 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -626.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.588190 (E_RNA) where: Base-Base interactions energy: -460.151 where: short stacking energy: -182.005 Base-Backbone interact. energy: -0.002 local terms energy: -166.435147 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -626.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.507725 (E_RNA) where: Base-Base interactions energy: -463.457 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.042 local terms energy: -163.009535 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.286 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: 24 Temperature: 1.000000 Total energy: -615.196441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353593 (E_RNA) where: Base-Base interactions energy: -462.497 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.219 local terms energy: -152.637564 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -591.718361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961511 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.090 local terms energy: -149.890678 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -590.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470434 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.002 local terms energy: -159.691831 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -550.774257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811718 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -155.387 Base-Backbone interact. energy: 0.679 local terms energy: -139.577439 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -563.479577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718730 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.016 local terms energy: -133.029285 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -488.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.027809 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.671 local terms energy: -126.027454 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.773 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -507.167525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212747 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -146.261 Base-Backbone interact. energy: 0.972 local terms energy: -122.810566 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -38.729 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -412.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.015452 (E_RNA) where: Base-Base interactions energy: -306.296 where: short stacking energy: -117.907 Base-Backbone interact. energy: 1.129 local terms energy: -117.848025 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -631.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.188652 (E_RNA) where: Base-Base interactions energy: -469.855 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.000 local terms energy: -161.333053 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -631.294093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.294093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.513530 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -181.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.807495 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.019 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -620.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.038125 (E_RNA) where: Base-Base interactions energy: -457.820 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.001 local terms energy: -163.216652 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -589.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164459 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.009 local terms energy: -154.993032 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.651 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -591.534946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837050 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.291 local terms energy: -151.711695 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -47.570 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -564.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236065 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.401 local terms energy: -138.502947 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -541.125062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.125062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710961 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -147.717 Base-Backbone interact. energy: 2.326 local terms energy: -143.569694 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -528.862103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438055 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -147.788 Base-Backbone interact. energy: 4.722 local terms energy: -138.402562 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -41.850 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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -489.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815462 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -143.608 Base-Backbone interact. energy: -1.198 local terms energy: -114.502644 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -400.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613163 (E_RNA) where: Base-Base interactions energy: -303.679 where: short stacking energy: -109.017 Base-Backbone interact. energy: 4.175 local terms energy: -110.108639 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 8.938 (S_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: 26 Temperature: 0.900000 Total energy: -630.025251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.025251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.087649 (E_RNA) where: Base-Base interactions energy: -461.735 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.000 local terms energy: -168.890537 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -626.064174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.064174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.157687 (E_RNA) where: Base-Base interactions energy: -471.058 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.331 local terms energy: -154.769107 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -621.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.270748 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.000 local terms energy: -163.054406 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -596.902760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097923 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.160 local terms energy: -149.093080 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -583.154025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283187 (E_RNA) where: Base-Base interactions energy: -437.526 where: short stacking energy: -170.396 Base-Backbone interact. energy: 1.128 local terms energy: -146.885103 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.328 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -590.960598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251889 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.590 local terms energy: -149.414056 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -538.406317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134832 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.607 local terms energy: -142.394480 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.656 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -532.232748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641195 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -145.418 Base-Backbone interact. energy: 0.001 local terms energy: -139.564131 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -37.023 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -495.360347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754133 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.426 local terms energy: -113.512267 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 3.394 (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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -392.226037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.226037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.619689 (E_RNA) where: Base-Base interactions energy: -280.155 where: short stacking energy: -99.565 Base-Backbone interact. energy: 1.355 local terms energy: -119.819661 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 6.394 (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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -624.557753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.557753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.762983 (E_RNA) where: Base-Base interactions energy: -461.950 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.165 local terms energy: -162.648241 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -625.534400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.534400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.749941 (E_RNA) where: Base-Base interactions energy: -459.701 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.005 local terms energy: -166.044148 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -619.729816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.729816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.056417 (E_RNA) where: Base-Base interactions energy: -455.815 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.003 local terms energy: -164.238464 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -582.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537922 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.295 local terms energy: -144.141639 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -43.848 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -583.521200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794862 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.008 local terms energy: -143.080496 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -595.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582780 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -154.790109 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -527.885704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521785 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.347 local terms energy: -132.274785 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.636 (S_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: -504.833658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.833658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455198 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.280 local terms energy: -141.337953 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 4.622 (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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -529.312433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.538224 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -143.228 Base-Backbone interact. energy: 0.212 local terms energy: -129.237979 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -417.871400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.871400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.049767 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.714 local terms energy: -114.702899 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 6.178 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -626.140666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.140666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190685 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.768255 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -627.600132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.600132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.749501 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.240 local terms energy: -166.611991 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -618.828444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.828444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980664 (E_RNA) where: Base-Base interactions energy: -451.574 where: short stacking energy: -180.102 Base-Backbone interact. energy: -0.000 local terms energy: -167.406659 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.999 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -599.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622723 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.921 local terms energy: -158.972589 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.720 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -603.345301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575543 (E_RNA) where: Base-Base interactions energy: -450.993 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.123 local terms energy: -152.459511 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -578.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562094 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.146 local terms energy: -138.459202 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.251 (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: 28 Temperature: 1.200000 Total energy: -514.351284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077749 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.632 local terms energy: -126.337712 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -516.824041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.762898 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.244 local terms energy: -114.622546 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.955 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -510.479435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.479435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.606399 (E_RNA) where: Base-Base interactions energy: -381.196 where: short stacking energy: -149.480 Base-Backbone interact. energy: 1.566 local terms energy: -133.976880 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -441.717985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.717985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.409660 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -125.954 Base-Backbone interact. energy: 0.817 local terms energy: -99.140486 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 2.692 (S_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: 29 Temperature: 0.900000 Total energy: -627.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.819406 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -182.675 Base-Backbone interact. energy: -0.000 local terms energy: -156.624079 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.889 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -626.525223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.545153 (E_RNA) where: Base-Base interactions energy: -458.372 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.001 local terms energy: -168.172763 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -618.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839354 (E_RNA) where: Base-Base interactions energy: -453.898 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.001 local terms energy: -164.940985 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -609.072283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313136 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.157 local terms energy: -158.800734 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.415 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -580.043496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528845 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.403 local terms energy: -148.400971 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -581.735917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014428 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.280 local terms energy: -149.553039 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -513.546098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.546098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992066 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.191 local terms energy: -136.945772 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 6.446 (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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -506.856486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938312 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.105 local terms energy: -123.619278 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.712 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -530.875083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283585 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -148.176 Base-Backbone interact. energy: 2.376 local terms energy: -136.355311 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -411.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.407358 (E_RNA) where: Base-Base interactions energy: -308.103 where: short stacking energy: -113.896 Base-Backbone interact. energy: 0.415 local terms energy: -111.719351 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 8.275 (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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -632.504901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.504901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.685411 (E_RNA) where: Base-Base interactions energy: -469.079 where: short stacking energy: -177.786 Base-Backbone interact. energy: -0.000 local terms energy: -163.606192 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.484 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -625.368734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.368734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.589778 (E_RNA) where: Base-Base interactions energy: -456.785 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.242 local terms energy: -172.423144 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -608.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.510161 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.004 local terms energy: -156.037417 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -619.230429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.230429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.374145 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.207375 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.771 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -587.341375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550787 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.077 local terms energy: -157.793405 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.723 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -577.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649621 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.399 local terms energy: -140.073999 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -510.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.841122 (E_RNA) where: Base-Base interactions energy: -382.365 where: short stacking energy: -145.335 Base-Backbone interact. energy: 6.578 local terms energy: -137.054357 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -517.985529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.711873 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.218 local terms energy: -136.912877 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 5.726 (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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -530.100061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548023 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.343 local terms energy: -137.438224 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -36.120 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -401.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.399150 (E_RNA) where: Base-Base interactions energy: -306.648 where: short stacking energy: -106.924 Base-Backbone interact. energy: 13.060 local terms energy: -110.811007 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -638.712441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.712441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.079485 (E_RNA) where: Base-Base interactions energy: -460.278 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.330 local terms energy: -178.471946 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -621.355106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.355106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.606715 (E_RNA) where: Base-Base interactions energy: -457.829 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.322 local terms energy: -163.455834 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.426 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: 31 Temperature: 1.000000 Total energy: -617.355602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.355602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.656519 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.003 local terms energy: -164.864845 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -594.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239080 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.004 local terms energy: -158.195484 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -608.141026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457734 (E_RNA) where: Base-Base interactions energy: -451.453 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.589 local terms energy: -156.415787 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.939 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -578.645060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889219 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.577 local terms energy: -148.817842 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -511.214440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443081 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.712 local terms energy: -137.165047 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.229 (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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -536.781952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.781952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296036 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.367 local terms energy: -123.855399 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -36.753 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -481.870366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.870366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132520 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -139.719 Base-Backbone interact. energy: -1.324 local terms energy: -131.046900 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.754 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -448.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158515 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -124.686 Base-Backbone interact. energy: 1.415 local terms energy: -108.922318 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -26.140 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -628.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.614092 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -181.156 Base-Backbone interact. energy: -0.004 local terms energy: -165.715236 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -52.183 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -623.680586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.680586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.850435 (E_RNA) where: Base-Base interactions energy: -455.364 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.041 local terms energy: -168.445305 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -597.941976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058366 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.576 local terms energy: -149.969251 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -608.053453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222998 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.001 local terms energy: -151.963350 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -592.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774032 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.286 local terms energy: -155.634165 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.859 (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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -580.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084994 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.055 local terms energy: -148.984111 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -539.801035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001593 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.245 local terms energy: -130.363707 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -500.062039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.811163 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.035 local terms energy: -121.658749 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -491.582464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.582464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457690 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.516 local terms energy: -122.687152 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 6.875 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -429.414467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.414467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.982849 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -108.311 Base-Backbone interact. energy: 3.693 local terms energy: -129.374078 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -633.751363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.934055 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -182.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.837579 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -628.750046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.750046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.054783 (E_RNA) where: Base-Base interactions energy: -460.937 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.527 local terms energy: -167.590681 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -607.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682609 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.004 local terms energy: -154.264779 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -602.747201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903170 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.126 local terms energy: -154.733530 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.163 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -596.234971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661971 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.002 local terms energy: -156.499217 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -539.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764729 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.972 local terms energy: -145.397337 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 4.547 (S_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: 33 Temperature: 1.200000 Total energy: -562.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231869 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -155.427 Base-Backbone interact. energy: 0.339 local terms energy: -142.092321 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -503.667637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.667637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855455 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -131.608 Base-Backbone interact. energy: -0.666 local terms energy: -139.896383 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -35.852 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -485.055185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581580 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.507 local terms energy: -124.983591 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -426.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.815200 (E_RNA) where: Base-Base interactions energy: -326.492 where: short stacking energy: -120.883 Base-Backbone interact. energy: 1.779 local terms energy: -108.101496 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -636.083010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.083010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.293626 (E_RNA) where: Base-Base interactions energy: -471.381 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.282 local terms energy: -164.630331 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -621.488681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.488681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.720853 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.000 local terms energy: -154.933207 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -606.711882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166857 (E_RNA) where: Base-Base interactions energy: -455.926 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.002 local terms energy: -151.239593 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.081 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -607.257903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.555555 (E_RNA) where: Base-Base interactions energy: -445.247 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.009 local terms energy: -162.300151 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.076 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -596.587034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102341 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -156.917421 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -542.404760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737578 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -154.200 Base-Backbone interact. energy: -1.084 local terms energy: -133.938894 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -41.076 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -585.446465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672961 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.450 local terms energy: -140.989126 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -503.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481737 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -134.509 Base-Backbone interact. energy: 5.352 local terms energy: -132.871674 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -472.394890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.394890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844825 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.711 local terms energy: -122.739181 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -409.106291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.106291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.646777 (E_RNA) where: Base-Base interactions energy: -312.964 where: short stacking energy: -107.589 Base-Backbone interact. energy: -1.838 local terms energy: -99.844860 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -631.709464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.709464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.249958 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -179.356 Base-Backbone interact. energy: -0.001 local terms energy: -169.064100 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.269 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -606.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052480 (E_RNA) where: Base-Base interactions energy: -451.762 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.042 local terms energy: -155.248432 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.751 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -623.749463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.749463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.875308 (E_RNA) where: Base-Base interactions energy: -455.082 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.007 local terms energy: -168.786852 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -613.143841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.143841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444987 (E_RNA) where: Base-Base interactions energy: -453.063 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.006 local terms energy: -160.547428 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -602.428845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143981 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.258 local terms energy: -150.466395 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -593.843181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901743 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.010 local terms energy: -144.041385 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -547.720671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121370 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.380 local terms energy: -144.137348 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -499.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084239 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.344 local terms energy: -125.203682 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -489.039152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.039152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187664 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -135.222 Base-Backbone interact. energy: 3.165 local terms energy: -123.868176 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 2.149 (S_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: 35 Temperature: 1.350000 Total energy: -432.858242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.858242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.088579 (E_RNA) where: Base-Base interactions energy: -322.605 where: short stacking energy: -115.037 Base-Backbone interact. energy: 1.422 local terms energy: -115.906310 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -634.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.872873 (E_RNA) where: Base-Base interactions energy: -463.255 where: short stacking energy: -179.819 Base-Backbone interact. energy: -0.001 local terms energy: -171.617307 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -616.135959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.135959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.156332 (E_RNA) where: Base-Base interactions energy: -458.752 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.001 local terms energy: -159.095981 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.689516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966057 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.000 local terms energy: -155.287815 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -607.771419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.170214 (E_RNA) where: Base-Base interactions energy: -457.537 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.000 local terms energy: -150.632730 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -589.950861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198814 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.416 local terms energy: -149.656648 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -592.942820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.942820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184336 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.002 local terms energy: -146.624677 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -560.044689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551432 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -159.358 Base-Backbone interact. energy: 1.556 local terms energy: -141.227499 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.287 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -489.367892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.835998 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.214 local terms energy: -131.788918 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.897 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -438.753439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.461598 (E_RNA) where: Base-Base interactions energy: -321.665 where: short stacking energy: -115.798 Base-Backbone interact. energy: 0.937 local terms energy: -125.733846 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -439.235321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.235321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.093324 (E_RNA) where: Base-Base interactions energy: -328.211 where: short stacking energy: -120.982 Base-Backbone interact. energy: 1.452 local terms energy: -116.334779 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -633.504613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.635051 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -181.287 Base-Backbone interact. energy: -0.000 local terms energy: -168.653826 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.051 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -618.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.703711 (E_RNA) where: Base-Base interactions energy: -458.464 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.002 local terms energy: -160.683253 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -606.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169958 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.000 local terms energy: -153.731181 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -618.664723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.664723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.758698 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.207052 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -589.261320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723644 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.016 local terms energy: -150.274672 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -587.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303754 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -152.710109 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -561.592509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344057 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -150.826 Base-Backbone interact. energy: 0.936 local terms energy: -150.140478 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -450.001093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.001093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.091010 (E_RNA) where: Base-Base interactions energy: -339.429 where: short stacking energy: -124.906 Base-Backbone interact. energy: 0.687 local terms energy: -116.349044 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -479.715139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436972 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -138.666 Base-Backbone interact. energy: 0.527 local terms energy: -117.230289 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 8.722 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -467.812748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.812748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289224 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.042 local terms energy: -129.061269 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -629.921224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.921224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.216479 (E_RNA) where: Base-Base interactions energy: -470.922 where: short stacking energy: -178.614 Base-Backbone interact. energy: -0.001 local terms energy: -159.294013 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.124 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -619.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.582498 (E_RNA) where: Base-Base interactions energy: -460.411 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.017 local terms energy: -159.154307 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -614.077834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239921 (E_RNA) where: Base-Base interactions energy: -451.367 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.244 local terms energy: -164.282795 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -604.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441238 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.251 local terms energy: -150.236553 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -599.454583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052481 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.006 local terms energy: -155.859273 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.005 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -591.186484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611306 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.005 local terms energy: -149.440450 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -568.596173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905896 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.049 local terms energy: -142.166691 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -41.707 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -458.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917674 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -130.394 Base-Backbone interact. energy: 0.374 local terms energy: -110.255742 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -479.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669174 (E_RNA) where: Base-Base interactions energy: -353.162 where: short stacking energy: -135.745 Base-Backbone interact. energy: -1.574 local terms energy: -132.933539 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -477.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959415 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -132.057 Base-Backbone interact. energy: 0.595 local terms energy: -115.687881 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -32.026 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -627.823136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.823136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931970 (E_RNA) where: Base-Base interactions energy: -461.405 where: short stacking energy: -181.646 Base-Backbone interact. energy: -0.009 local terms energy: -166.592265 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -622.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.294547 (E_RNA) where: Base-Base interactions energy: -458.767 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.156 local terms energy: -163.371936 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -611.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903699 (E_RNA) where: Base-Base interactions energy: -455.289 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.614000 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.086 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -607.594924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292762 (E_RNA) where: Base-Base interactions energy: -460.541 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.002 local terms energy: -147.749300 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.424 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -603.942978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128092 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.006 local terms energy: -160.072096 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -589.300796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736763 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.019 local terms energy: -153.221340 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -567.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781381 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -158.815 Base-Backbone interact. energy: 1.797 local terms energy: -142.901582 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -485.881268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.619285 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.867 local terms energy: -131.022617 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 7.738 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -455.605440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.605440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.242799 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -126.362 Base-Backbone interact. energy: 1.545 local terms energy: -110.931868 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 5.637 (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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -515.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185152 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.330 local terms energy: -133.376867 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 2.766 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -629.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192615 (E_RNA) where: Base-Base interactions energy: -467.241 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.786 local terms energy: -162.165501 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.270 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -615.257202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.257202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.564311 (E_RNA) where: Base-Base interactions energy: -459.714 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.211 local terms energy: -155.639242 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -621.324918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.324918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.701953 (E_RNA) where: Base-Base interactions energy: -458.717 where: short stacking energy: -179.130 Base-Backbone interact. energy: -0.044 local terms energy: -162.940996 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.783 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -614.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.241832 (E_RNA) where: Base-Base interactions energy: -454.665 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.364 local terms energy: -161.538898 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -607.290523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583283 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.010 local terms energy: -157.801147 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -593.539451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901209 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.243 local terms energy: -152.490346 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.008 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -576.476758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928757 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -162.020 Base-Backbone interact. energy: 0.740 local terms energy: -147.202154 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -44.574 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -488.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516197 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.713 local terms energy: -125.227550 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -514.443618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.443618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027503 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.318 local terms energy: -122.486986 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -35.347 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -449.233527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566876 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -120.746 Base-Backbone interact. energy: 2.347 local terms energy: -114.440589 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -28.443 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -632.762630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825518 (E_RNA) where: Base-Base interactions energy: -469.162 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.000 local terms energy: -163.662552 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -631.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.290512 (E_RNA) where: Base-Base interactions energy: -468.208 where: short stacking energy: -180.597 Base-Backbone interact. energy: -0.001 local terms energy: -164.081600 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -613.883313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.883313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150099 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.003 local terms energy: -166.264818 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -602.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499918 (E_RNA) where: Base-Base interactions energy: -448.356 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.285 local terms energy: -153.859323 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.832 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -596.006755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559433 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.003 local terms energy: -151.466962 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -600.884312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.278084 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.045 local terms energy: -154.922642 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -565.762530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462827 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.088 local terms energy: -149.523912 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -518.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179533 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.106 local terms energy: -132.962779 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -41.028 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -470.532029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.458196 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.184 local terms energy: -119.363128 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -447.419093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.419093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.977771 (E_RNA) where: Base-Base interactions energy: -342.806 where: short stacking energy: -122.406 Base-Backbone interact. energy: 5.984 local terms energy: -116.155899 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -638.942132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.942132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.022813 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.000 local terms energy: -167.087081 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -626.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.078350 (E_RNA) where: Base-Base interactions energy: -456.832 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.001 local terms energy: -169.245234 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -617.409904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.409904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610056 (E_RNA) where: Base-Base interactions energy: -452.338 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.005 local terms energy: -165.475591 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -613.552949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.552949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.715206 (E_RNA) where: Base-Base interactions energy: -456.039 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.003 local terms energy: -157.672994 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -602.637056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881484 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.405191 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -600.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271986 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.006 local terms energy: -167.781962 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -564.848682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119336 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -157.254 Base-Backbone interact. energy: 0.118 local terms energy: -144.439246 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -40.232 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -553.137764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004804 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.026 local terms energy: -132.564898 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -439.533923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.533923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.222284 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.301 local terms energy: -105.181754 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 6.688 (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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -471.137755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.137755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209608 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.116 local terms energy: -122.568483 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -633.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.318448 (E_RNA) where: Base-Base interactions energy: -467.918 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.122 local terms energy: -165.279128 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -624.448412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.753040 (E_RNA) where: Base-Base interactions energy: -458.812 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.001 local terms energy: -165.939714 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -616.253512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.253512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393054 (E_RNA) where: Base-Base interactions energy: -453.188 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.043 local terms energy: -163.722935 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -600.721586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936411 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.001 local terms energy: -147.763851 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -606.517514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583037 (E_RNA) where: Base-Base interactions energy: -452.374 where: short stacking energy: -176.242 Base-Backbone interact. energy: -0.007 local terms energy: -154.201366 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -593.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586520 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.043 local terms energy: -146.482856 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -564.399920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919050 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -158.525 Base-Backbone interact. energy: 0.640 local terms energy: -144.516448 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.542 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -539.370473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835737 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.302 local terms energy: -133.512844 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -437.787698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.787698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.233703 (E_RNA) where: Base-Base interactions energy: -321.182 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.560 local terms energy: -125.491425 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 9.446 (S_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: 43 Temperature: 1.350000 Total energy: -463.741822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.115440 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -138.369 Base-Backbone interact. energy: 0.336 local terms energy: -128.203609 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 9.374 (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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -625.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.209829 (E_RNA) where: Base-Base interactions energy: -463.139 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.575 local terms energy: -161.495255 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -628.902246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.902246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.269947 (E_RNA) where: Base-Base interactions energy: -464.702 where: short stacking energy: -179.225 Base-Backbone interact. energy: -0.000 local terms energy: -164.820434 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -611.635744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.635744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931284 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.122 local terms energy: -161.021165 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -612.750651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879974 (E_RNA) where: Base-Base interactions energy: -453.714 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.165458 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -600.595422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729247 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.000 local terms energy: -155.874659 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -611.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.341831 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.240 local terms energy: -162.361842 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -567.339672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080113 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.241 local terms energy: -149.568839 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.840 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -547.300276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842388 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -154.019 Base-Backbone interact. energy: 1.715 local terms energy: -136.623659 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.786 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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -471.042606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292738 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -130.232 Base-Backbone interact. energy: 0.616 local terms energy: -117.311228 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 5.250 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -397.901477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.901477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.276801 (E_RNA) where: Base-Base interactions energy: -306.361 where: short stacking energy: -105.765 Base-Backbone interact. energy: 0.492 local terms energy: -98.407150 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 6.375 (S_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: 45 Temperature: 0.900000 Total energy: -622.912012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.912012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.073205 (E_RNA) where: Base-Base interactions energy: -453.888 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.001 local terms energy: -169.184641 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -631.494758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.494758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.935709 (E_RNA) where: Base-Base interactions energy: -471.325 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.086 local terms energy: -161.348536 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -603.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450927 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.183 local terms energy: -155.304160 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.902 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -607.748227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942006 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.003 local terms energy: -165.500971 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -602.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704311 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.001 local terms energy: -159.085657 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -592.523664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670508 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.002 local terms energy: -151.770659 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -48.288 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: 45 Temperature: 1.200000 Total energy: -566.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493074 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.007 local terms energy: -139.501576 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.871 (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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -544.743726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369499 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.189 local terms energy: -134.422126 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -488.271335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.271335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547176 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.255 local terms energy: -133.869652 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -438.135414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.135414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.002004 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.815 local terms energy: -110.712108 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 5.867 (S_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: 46 Temperature: 0.900000 Total energy: -629.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.456808 (E_RNA) where: Base-Base interactions energy: -461.906 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -168.578298 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -629.936309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.936309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.114604 (E_RNA) where: Base-Base interactions energy: -469.738 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.000 local terms energy: -160.376342 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -624.448191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.864071 (E_RNA) where: Base-Base interactions energy: -458.945 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.241 local terms energy: -165.678491 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -602.577786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827912 (E_RNA) where: Base-Base interactions energy: -450.496 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.006 local terms energy: -152.326055 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.986 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -605.954692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232402 (E_RNA) where: Base-Base interactions energy: -450.792 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.558 local terms energy: -154.882382 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -613.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192495 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.280 local terms energy: -161.297295 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -586.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402798 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.654 local terms energy: -148.293744 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -40.377 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -537.580146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223622 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.525 local terms energy: -130.402593 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -471.476830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.476830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.116156 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -133.138 Base-Backbone interact. energy: 1.262 local terms energy: -113.279037 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 3.639 (S_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: 46 Temperature: 1.350000 Total energy: -499.324933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.324933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407788 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.318 local terms energy: -130.378454 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -635.413401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.413401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.553524 (E_RNA) where: Base-Base interactions energy: -463.415 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.041 local terms energy: -172.097017 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -617.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.534834 (E_RNA) where: Base-Base interactions energy: -458.001 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.004 local terms energy: -159.529268 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -619.347656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.347656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607804 (E_RNA) where: Base-Base interactions energy: -451.200 where: short stacking energy: -173.096 Base-Backbone interact. energy: 0.678 local terms energy: -169.086144 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.883 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -602.712336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181551 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.291 local terms energy: -151.245904 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -607.740652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836418 (E_RNA) where: Base-Base interactions energy: -451.571 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.003 local terms energy: -156.262098 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -604.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.583672 (E_RNA) where: Base-Base interactions energy: -451.394 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.003 local terms energy: -154.224868 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -565.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145577 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.198 local terms energy: -136.479798 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -549.793262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137559 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.091 local terms energy: -134.264227 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -40.559 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -494.595414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.241068 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -140.033 Base-Backbone interact. energy: 0.891 local terms energy: -114.087695 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -29.496 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -472.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988399 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.676 local terms energy: -125.691009 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 8.512 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -631.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.338647 (E_RNA) where: Base-Base interactions energy: -460.267 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.291 local terms energy: -171.780067 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -622.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452492 (E_RNA) where: Base-Base interactions energy: -459.271 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.000 local terms energy: -163.181187 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.343 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -624.773767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.773767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.027771 (E_RNA) where: Base-Base interactions energy: -462.492 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.244 local terms energy: -162.291113 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -605.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263100 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.279 local terms energy: -160.941474 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -608.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627703 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.006 local terms energy: -162.227423 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -601.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499287 (E_RNA) where: Base-Base interactions energy: -451.877 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.001 local terms energy: -149.899538 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -575.399743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712790 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.016 local terms energy: -135.990703 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -553.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804641 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.043 local terms energy: -134.877705 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -476.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418983 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.427 local terms energy: -115.666443 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -450.692341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.623301 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -134.502 Base-Backbone interact. energy: 1.344 local terms energy: -109.698812 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 5.931 (S_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: 49 Temperature: 0.900000 Total energy: -638.553592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.553592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.593721 (E_RNA) where: Base-Base interactions energy: -465.489 where: short stacking energy: -179.792 Base-Backbone interact. energy: -0.000 local terms energy: -173.104769 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -620.061003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.061003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.464749 (E_RNA) where: Base-Base interactions energy: -459.257 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.006 local terms energy: -161.202076 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.523 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: 49 Temperature: 1.000000 Total energy: -619.346915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.346915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795552 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.247432 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -611.842845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.842845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958602 (E_RNA) where: Base-Base interactions energy: -453.280 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.241 local terms energy: -158.438013 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -600.943789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356190 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -152.147938 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -602.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234922 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.042 local terms energy: -156.691176 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -597.544539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776777 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.051 local terms energy: -148.414071 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -543.565586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223534 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -158.944 Base-Backbone interact. energy: 6.268 local terms energy: -129.653953 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -41.616 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -471.175509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.175509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998761 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.474 local terms energy: -115.270133 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -453.534012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.756334 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.130 local terms energy: -126.991540 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -634.987759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.987759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.416550 (E_RNA) where: Base-Base interactions energy: -462.551 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.692 local terms energy: -172.174344 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.487 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -623.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.474268 (E_RNA) where: Base-Base interactions energy: -457.779 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.411 local terms energy: -166.464691 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.505 (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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -611.279464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.279464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736934 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.002 local terms energy: -163.951311 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -614.451534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.451534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.660328 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.001 local terms energy: -159.650360 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -608.014186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104746 (E_RNA) where: Base-Base interactions energy: -455.193 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.002 local terms energy: -154.590439 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -591.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706168 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.008 local terms energy: -152.110612 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -49.709 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -578.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727387 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.009 local terms energy: -148.883182 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.558 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: 50 Temperature: 1.250000 Total energy: -543.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082930 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -154.923 Base-Backbone interact. energy: 0.169 local terms energy: -138.283730 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -472.686514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434669 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -140.630 Base-Backbone interact. energy: 0.170 local terms energy: -136.806603 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -478.796329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.729507 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -128.070 Base-Backbone interact. energy: -0.755 local terms energy: -108.330095 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -634.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.712551 (E_RNA) where: Base-Base interactions energy: -468.406 where: short stacking energy: -180.004 Base-Backbone interact. energy: -0.001 local terms energy: -166.304760 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -621.356364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.356364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.488698 (E_RNA) where: Base-Base interactions energy: -467.800 where: short stacking energy: -180.405 Base-Backbone interact. energy: -0.000 local terms energy: -153.688587 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -610.354314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.354314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.504071 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.046 local terms energy: -156.131372 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -606.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527205 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.003 local terms energy: -161.704167 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -605.043792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429138 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.177 local terms energy: -153.922316 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -597.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831783 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.221 local terms energy: -156.622200 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -571.286571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752240 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -135.657503 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -544.100651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530298 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.086 local terms energy: -131.269650 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -476.527996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160107 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.031 local terms energy: -104.386854 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -477.333656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.333656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.079231 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.546 local terms energy: -115.066265 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -634.554345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.554345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671374 (E_RNA) where: Base-Base interactions energy: -469.601 where: short stacking energy: -182.950 Base-Backbone interact. energy: -0.000 local terms energy: -165.070247 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.204 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: 52 Temperature: 0.950000 Total energy: -623.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.920586 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.331 local terms energy: -162.066532 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -615.981024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.981024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.739021 (E_RNA) where: Base-Base interactions energy: -456.786 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.741 local terms energy: -159.409441 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -602.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786295 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.001 local terms energy: -155.107483 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -48.485 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -599.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570817 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.922650 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -596.311718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706952 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.586 local terms energy: -147.031238 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.405 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -580.574386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722113 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.243 local terms energy: -143.624788 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -534.349803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.972540 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -148.830 Base-Backbone interact. energy: 0.897 local terms energy: -134.248461 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -485.438505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.438505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.770984 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -135.392 Base-Backbone interact. energy: 1.317 local terms energy: -122.449475 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 4.332 (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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -451.843708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.843708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742078 (E_RNA) where: Base-Base interactions energy: -330.879 where: short stacking energy: -121.121 Base-Backbone interact. energy: -1.236 local terms energy: -124.627159 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -630.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.140007 (E_RNA) where: Base-Base interactions energy: -460.655 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.001 local terms energy: -169.483327 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -627.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.519062 (E_RNA) where: Base-Base interactions energy: -456.928 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.419 local terms energy: -170.172731 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.463 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -622.328142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.328142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442071 (E_RNA) where: Base-Base interactions energy: -461.894 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.002 local terms energy: -160.546274 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -610.182146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455742 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -176.206 Base-Backbone interact. energy: -0.283 local terms energy: -160.290069 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -604.149214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718249 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -176.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.568374 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -580.748410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037300 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.157 local terms energy: -141.667207 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -591.409752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779935 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.016 local terms energy: -145.985261 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -549.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513885 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -152.882 Base-Backbone interact. energy: 0.567 local terms energy: -143.402734 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.032063 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.907 local terms energy: -120.455592 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -32.743 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -467.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.355794 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.631 local terms energy: -112.210578 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -31.648 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: 54 Temperature: 0.900000 Total energy: -628.698525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.698525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.761596 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -179.784 Base-Backbone interact. energy: -0.001 local terms energy: -161.676694 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -630.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.669529 (E_RNA) where: Base-Base interactions energy: -467.946 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.001 local terms energy: -162.722812 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.193 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -615.967759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.967759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367053 (E_RNA) where: Base-Base interactions energy: -458.480 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.004 local terms energy: -157.883567 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.599 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -614.292103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.292103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.416616 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.518110 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -602.843518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006434 (E_RNA) where: Base-Base interactions energy: -453.512 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.493844 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -585.417103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490176 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.008 local terms energy: -145.851623 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -552.024300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499466 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -159.048 Base-Backbone interact. energy: 2.810 local terms energy: -146.162264 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -43.227 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -584.486311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779061 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -170.538 Base-Backbone interact. energy: 0.033 local terms energy: -135.785419 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -459.481345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.481345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186568 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.898 local terms energy: -117.277343 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 5.705 (S_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: 54 Temperature: 1.350000 Total energy: -475.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359631 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -132.027 Base-Backbone interact. energy: 1.206 local terms energy: -123.843191 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -633.048169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.048169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.246162 (E_RNA) where: Base-Base interactions energy: -468.188 where: short stacking energy: -184.120 Base-Backbone interact. energy: -0.172 local terms energy: -166.220962 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -624.596047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.596047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960041 (E_RNA) where: Base-Base interactions energy: -457.243 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.000 local terms energy: -167.716479 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.175 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -619.059345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.059345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.281824 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.002 local terms energy: -163.752094 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -613.475207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.475207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.614399 (E_RNA) where: Base-Base interactions energy: -455.969 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.001 local terms energy: -157.645087 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -606.997144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059948 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -156.874210 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -557.265439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473542 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.005 local terms energy: -141.220974 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -578.818098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599825 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.038 local terms energy: -140.641934 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -46.816 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -589.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771731 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.280 local terms energy: -143.422638 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -469.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291205 (E_RNA) where: Base-Base interactions energy: -354.490 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.608 local terms energy: -116.192833 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.341 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -491.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843250 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.017 local terms energy: -113.392754 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -625.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.467220 (E_RNA) where: Base-Base interactions energy: -461.808 where: short stacking energy: -180.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.657904 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.080 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -629.295548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.295548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.747182 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.001 local terms energy: -176.722294 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -614.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100742 (E_RNA) where: Base-Base interactions energy: -452.640 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.458727 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -599.413580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650847 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.005 local terms energy: -153.198184 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -605.461810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667675 (E_RNA) where: Base-Base interactions energy: -452.872 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.795335 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -577.317555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548977 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -169.863 Base-Backbone interact. energy: 0.321 local terms energy: -140.072390 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -595.840900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056992 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.005 local terms energy: -163.052337 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -558.898380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544718 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -161.019 Base-Backbone interact. energy: 1.206 local terms energy: -134.659730 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -505.776597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.776597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.629579 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.401 local terms energy: -130.333693 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.821 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -473.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838347 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.514 local terms energy: -112.779361 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 2.666 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -627.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.733813 (E_RNA) where: Base-Base interactions energy: -462.209 where: short stacking energy: -178.481 Base-Backbone interact. energy: -0.001 local terms energy: -165.523966 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -50.411 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -626.734279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.734279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.021195 (E_RNA) where: Base-Base interactions energy: -457.644 where: short stacking energy: -180.814 Base-Backbone interact. energy: -0.125 local terms energy: -169.252201 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.598 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: 57 Temperature: 1.000000 Total energy: -621.502502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.502502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876202 (E_RNA) where: Base-Base interactions energy: -459.953 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.921519 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -609.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760357 (E_RNA) where: Base-Base interactions energy: -448.759 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.247 local terms energy: -160.754502 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.380 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -604.037355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230522 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.004 local terms energy: -161.382909 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -589.633605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912494 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -145.283971 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -45.528 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -583.535832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797949 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -163.414 Base-Backbone interact. energy: 0.461 local terms energy: -146.058173 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -572.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216024 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -135.748787 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -523.451396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901789 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.825 local terms energy: -125.024874 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -493.304226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.304226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187039 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.667 local terms energy: -115.915571 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -629.170554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.170554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.224702 (E_RNA) where: Base-Base interactions energy: -462.485 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.042 local terms energy: -166.699112 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.054 (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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -624.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.500674 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -178.309 Base-Backbone interact. energy: -0.002 local terms energy: -169.654518 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -52.034 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -607.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896351 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.159 local terms energy: -162.435834 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.275 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -613.798568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.991415 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.000 local terms energy: -168.015453 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -606.709127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.791991 (E_RNA) where: Base-Base interactions energy: -459.120 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.074 local terms energy: -147.597943 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -598.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981780 (E_RNA) where: Base-Base interactions energy: -453.677 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.242 local terms energy: -145.062277 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -580.850621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119482 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.170 local terms energy: -135.691639 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -572.383229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903875 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.829 local terms energy: -133.626049 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -40.551 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -484.837306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.837306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484281 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -118.531 Base-Backbone interact. energy: 0.385 local terms energy: -131.380294 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -511.047434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.047434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166649 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -139.879 Base-Backbone interact. energy: 0.752 local terms energy: -134.073116 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.498 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -630.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108990 (E_RNA) where: Base-Base interactions energy: -468.031 where: short stacking energy: -180.347 Base-Backbone interact. energy: -0.046 local terms energy: -163.032769 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -627.269773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.269773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.415764 (E_RNA) where: Base-Base interactions energy: -458.776 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.000 local terms energy: -168.639272 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.999 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -610.967005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241658 (E_RNA) where: Base-Base interactions energy: -452.922 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.003 local terms energy: -158.538158 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -614.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472513 (E_RNA) where: Base-Base interactions energy: -452.139 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.333334 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -604.299584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664047 (E_RNA) where: Base-Base interactions energy: -453.672 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.049 local terms energy: -150.943496 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.585 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -598.628451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841194 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.008 local terms energy: -150.295055 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -580.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637691 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.003 local terms energy: -141.876764 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -47.939 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -558.362132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697571 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.910 local terms energy: -137.679599 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -489.610679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690339 (E_RNA) where: Base-Base interactions energy: -371.971 where: short stacking energy: -135.064 Base-Backbone interact. energy: 2.681 local terms energy: -122.400527 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -504.424003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125132 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.237 local terms energy: -122.451543 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 5.701 (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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -630.133073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.133073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.242681 (E_RNA) where: Base-Base interactions energy: -468.749 where: short stacking energy: -177.455 Base-Backbone interact. energy: -0.281 local terms energy: -162.638003 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -619.443964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.574330 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.003 local terms energy: -162.445035 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.369 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -622.396431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.396431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.578922 (E_RNA) where: Base-Base interactions energy: -461.750 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.573581 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -607.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.018374 (E_RNA) where: Base-Base interactions energy: -449.638 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.415 local terms energy: -157.966133 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -51.842 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -603.236272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440669 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.414 local terms energy: -151.968935 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.432 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -592.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100139 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.003 local terms energy: -147.473293 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -582.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923211 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.279 local terms energy: -151.092494 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -571.785865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965910 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.761 local terms energy: -154.891120 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -510.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661540 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.521 local terms energy: -128.781983 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -480.025762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.025762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.765137 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.681 local terms energy: -112.012048 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -34.754 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -633.163719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.163719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.493454 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.000 local terms energy: -173.939186 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.330 (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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -625.242142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.242142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.666350 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -179.031 Base-Backbone interact. energy: -0.042 local terms energy: -177.613608 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -614.974885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.127790 (E_RNA) where: Base-Base interactions energy: -453.576 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.002 local terms energy: -161.549810 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -608.641829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926448 (E_RNA) where: Base-Base interactions energy: -459.391 where: short stacking energy: -179.705 Base-Backbone interact. energy: -0.284 local terms energy: -149.251294 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -610.814212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.740475 (E_RNA) where: Base-Base interactions energy: -451.196 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.544359 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.926 (S_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: 61 Temperature: 1.150000 Total energy: -600.107155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383103 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.281 local terms energy: -157.308884 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -562.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993872 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -155.983 Base-Backbone interact. energy: 0.124 local terms energy: -140.921808 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -581.038933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589376 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.642 local terms energy: -139.237751 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -519.156937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.156937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.024071 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -139.008 Base-Backbone interact. energy: 1.687 local terms energy: -125.528108 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.484 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -482.418349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653427 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -137.362 Base-Backbone interact. energy: 1.573 local terms energy: -117.410304 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -631.360118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.360118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.422690 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -178.096 Base-Backbone interact. energy: -0.330 local terms energy: -168.478692 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -625.783387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.783387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.928907 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.000 local terms energy: -170.547320 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -52.176 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -610.123992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.550442 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.662069 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.370 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -604.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229955 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.010 local terms energy: -153.317283 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -602.217165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510486 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.042 local terms energy: -156.229942 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.360 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -590.212958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770588 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.415 local terms energy: -139.139001 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.281 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -589.410444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478641 (E_RNA) where: Base-Base interactions energy: -447.207 where: short stacking energy: -174.095 Base-Backbone interact. energy: 0.095 local terms energy: -142.365750 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -569.720671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139615 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -160.980 Base-Backbone interact. energy: 0.078 local terms energy: -139.516592 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -514.447022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.447022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526616 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.236 local terms energy: -122.579400 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -482.642264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.075983 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -128.586 Base-Backbone interact. energy: 1.046 local terms energy: -115.150639 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.878 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -632.862845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.862845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.115629 (E_RNA) where: Base-Base interactions energy: -468.781 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.292 local terms energy: -164.043127 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.531 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -627.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.187693 (E_RNA) where: Base-Base interactions energy: -466.909 where: short stacking energy: -183.551 Base-Backbone interact. energy: -0.001 local terms energy: -160.278060 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -612.310915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362709 (E_RNA) where: Base-Base interactions energy: -447.976 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.003 local terms energy: -164.383421 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -613.377801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.377801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625013 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.001 local terms energy: -153.704003 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -609.064106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570882 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.281 local terms energy: -162.117207 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -591.569810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945089 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.049 local terms energy: -151.268814 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -584.719314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531884 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -145.443327 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.515 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -562.504242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602530 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -161.803 Base-Backbone interact. energy: 0.224 local terms energy: -132.231584 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -506.983402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.983402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523029 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -141.137 Base-Backbone interact. energy: 0.409 local terms energy: -128.310490 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -500.818151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148611 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.294 local terms energy: -106.159717 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -629.596494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.596494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.854951 (E_RNA) where: Base-Base interactions energy: -468.348 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.004 local terms energy: -161.503464 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -630.120185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.120185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266770 (E_RNA) where: Base-Base interactions energy: -464.004 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.000 local terms energy: -166.262691 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -611.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556974 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -177.716 Base-Backbone interact. energy: -0.606 local terms energy: -155.058922 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.374 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -620.107846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440764 (E_RNA) where: Base-Base interactions energy: -452.467 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.972503 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -48.870 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -607.744348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956001 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.004 local terms energy: -153.868523 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.467 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -594.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942848 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.259 local terms energy: -148.558005 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -574.201303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171528 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -160.404 Base-Backbone interact. energy: 1.012 local terms energy: -150.854272 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -42.956 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -580.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185770 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.158 local terms energy: -151.924929 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -511.531226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091972 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -148.339 Base-Backbone interact. energy: 5.343 local terms energy: -117.290350 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -504.802040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543357 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -140.722 Base-Backbone interact. energy: 0.362 local terms energy: -113.306326 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -37.141 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -625.988496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.988496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135955 (E_RNA) where: Base-Base interactions energy: -464.230 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.041 local terms energy: -163.193524 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -617.045873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.045873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.167664 (E_RNA) where: Base-Base interactions energy: -450.120 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.594 local terms energy: -166.453634 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -626.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.435301 (E_RNA) where: Base-Base interactions energy: -460.039 where: short stacking energy: -178.314 Base-Backbone interact. energy: -0.576 local terms energy: -165.820773 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -615.837907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.837907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.335304 (E_RNA) where: Base-Base interactions energy: -454.425 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.004 local terms energy: -161.906496 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.018 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -602.715886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127149 (E_RNA) where: Base-Base interactions energy: -451.520 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.000 local terms energy: -151.606425 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.316 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -568.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187171 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -161.501 Base-Backbone interact. energy: 0.800 local terms energy: -146.988361 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -600.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610157 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.002 local terms energy: -153.599894 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -576.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710408 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.160 local terms energy: -147.260458 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -503.018949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334438 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.788 local terms energy: -125.321902 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 3.315 (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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -513.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070910 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.399 local terms energy: -121.344622 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -635.193997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.363991 (E_RNA) where: Base-Base interactions energy: -467.045 where: short stacking energy: -182.668 Base-Backbone interact. energy: -0.000 local terms energy: -168.318834 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.955 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -624.111830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.111830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.457738 (E_RNA) where: Base-Base interactions energy: -467.999 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.163 local terms energy: -156.295599 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -612.560499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.560499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807450 (E_RNA) where: Base-Base interactions energy: -457.866 where: short stacking energy: -177.872 Base-Backbone interact. energy: -0.001 local terms energy: -154.940878 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -614.055353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.055353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.926653 (E_RNA) where: Base-Base interactions energy: -450.542 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.000 local terms energy: -164.384023 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -601.072684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514482 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.042 local terms energy: -148.774219 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -49.137 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: 66 Temperature: 1.150000 Total energy: -570.761833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385408 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -167.331 Base-Backbone interact. energy: 1.243 local terms energy: -136.170875 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -585.436907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781842 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.616 local terms energy: -150.725100 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -572.247520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632185 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.242 local terms energy: -139.058951 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -520.903562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823503 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -143.668 Base-Backbone interact. energy: 1.133 local terms energy: -131.463771 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.833 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -509.391589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.391589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165840 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.969 local terms energy: -117.054814 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -39.301 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -623.087224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.087224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.267109 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.002 local terms energy: -157.061922 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -614.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239141 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.251 local terms energy: -169.141234 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.310 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -610.320462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612622 (E_RNA) where: Base-Base interactions energy: -454.589 where: short stacking energy: -179.397 Base-Backbone interact. energy: -0.942 local terms energy: -155.081744 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.126 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: 67 Temperature: 1.050000 Total energy: -611.598813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.598813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943647 (E_RNA) where: Base-Base interactions energy: -449.705 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.237101 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.403 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -610.613986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.613986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957054 (E_RNA) where: Base-Base interactions energy: -457.120 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.001 local terms energy: -153.835517 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -592.827702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348723 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.211 local terms energy: -154.100916 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -575.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932155 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -157.613 Base-Backbone interact. energy: 0.492 local terms energy: -139.352703 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -581.305030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672340 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.202 local terms energy: -140.573990 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -46.964 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -523.026824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522162 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -150.164 Base-Backbone interact. energy: -1.492 local terms energy: -135.856323 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -484.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.853959 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.682 local terms energy: -121.160032 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 3.415 (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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -627.944430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.944430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.339355 (E_RNA) where: Base-Base interactions energy: -462.517 where: short stacking energy: -177.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.821305 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.705 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -629.769058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.077065 (E_RNA) where: Base-Base interactions energy: -466.070 where: short stacking energy: -178.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.006386 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.096 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -610.956676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092264 (E_RNA) where: Base-Base interactions energy: -461.212 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.125 local terms energy: -149.755186 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.161 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: 68 Temperature: 1.050000 Total energy: -606.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655433 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.492147 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -46.918 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -605.100307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238170 (E_RNA) where: Base-Base interactions energy: -464.721 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.001 local terms energy: -140.515437 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -599.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506248 (E_RNA) where: Base-Base interactions energy: -449.978 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.000 local terms energy: -149.528098 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -565.353807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642514 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -169.115 Base-Backbone interact. energy: 2.510 local terms energy: -133.879880 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -584.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690424 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.077 local terms energy: -145.210753 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -516.710806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670613 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.818 local terms energy: -117.789589 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.960 (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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -504.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242767 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.020 local terms energy: -129.097307 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -632.939343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.939343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.097536 (E_RNA) where: Base-Base interactions energy: -460.098 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.009 local terms energy: -172.989972 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -620.845760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.845760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.003841 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -177.670 Base-Backbone interact. energy: -0.335 local terms energy: -163.611149 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -47.341 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -617.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.966936 (E_RNA) where: Base-Base interactions energy: -461.727 where: short stacking energy: -180.179 Base-Backbone interact. energy: -0.281 local terms energy: -155.959405 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.742 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -607.580104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029687 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.014 local terms energy: -157.928713 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.202 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -604.706538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181084 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.369 local terms energy: -151.078683 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -615.704237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.704237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995032 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.001 local terms energy: -169.671247 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -571.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889477 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -157.795 Base-Backbone interact. energy: 1.532 local terms energy: -153.939694 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -43.368 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -523.709258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312124 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -148.000 Base-Backbone interact. energy: 0.562 local terms energy: -131.692103 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -571.938502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406252 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.001 local terms energy: -143.548536 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -508.498404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.498404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698871 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -147.124 Base-Backbone interact. energy: 0.455 local terms energy: -125.648163 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -39.457 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -631.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.808163 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.000 local terms energy: -168.402765 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -619.387146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548511 (E_RNA) where: Base-Base interactions energy: -462.820 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.000 local terms energy: -156.727798 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -612.568280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.801306 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.629382 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.149 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -621.285750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.285750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.850464 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.244 local terms energy: -161.056122 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -603.473158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092789 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.001 local terms energy: -162.970914 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -601.441177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488916 (E_RNA) where: Base-Base interactions energy: -448.731 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -152.757467 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -565.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964441 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.633 local terms energy: -149.209919 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -43.049 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -513.804581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.030723 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -145.439 Base-Backbone interact. energy: 0.502 local terms energy: -135.729806 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -565.251428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790685 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.182 local terms energy: -132.134209 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -503.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325054 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.465 local terms energy: -129.807075 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -630.365927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.599483 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.213 local terms energy: -171.497660 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -621.603588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.603588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.082253 (E_RNA) where: Base-Base interactions energy: -457.192 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.002 local terms energy: -164.888871 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -604.920251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203657 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.270584 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.676 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -613.982695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119014 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.239 local terms energy: -149.546018 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -600.845682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393817 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.216 local terms energy: -154.386305 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -50.332 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -597.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323470 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -148.654902 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -565.717138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149147 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.201 local terms energy: -150.388185 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -567.518329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754787 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.576 local terms energy: -140.004442 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -512.334451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974022 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -139.879 Base-Backbone interact. energy: 1.280 local terms energy: -126.287895 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -37.845 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -512.713422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942659 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.160 local terms energy: -125.456428 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -626.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.515986 (E_RNA) where: Base-Base interactions energy: -460.887 where: short stacking energy: -176.303 Base-Backbone interact. energy: -0.318 local terms energy: -165.448499 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -625.202330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.202330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441000 (E_RNA) where: Base-Base interactions energy: -460.447 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.220 local terms energy: -164.773820 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -622.378217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.378217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.626912 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.454 local terms energy: -166.391927 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.640 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -615.153273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.390458 (E_RNA) where: Base-Base interactions energy: -462.070 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.006 local terms energy: -154.388449 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -600.278275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752841 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.003 local terms energy: -159.137368 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -605.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449141 (E_RNA) where: Base-Base interactions energy: -454.520 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.001 local terms energy: -150.928051 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -590.955740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275142 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.006 local terms energy: -151.217766 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -554.831701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154611 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -151.197 Base-Backbone interact. energy: 3.313 local terms energy: -146.497704 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -521.740592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110868 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -143.518 Base-Backbone interact. energy: 4.170 local terms energy: -131.274838 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -36.843 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -495.963215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.963215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727688 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -134.762 Base-Backbone interact. energy: 0.093 local terms energy: -126.857634 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -629.712836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.712836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825946 (E_RNA) where: Base-Base interactions energy: -473.231 where: short stacking energy: -181.868 Base-Backbone interact. energy: -0.163 local terms energy: -156.432468 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.839 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: 73 Temperature: 0.950000 Total energy: -623.686138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.686138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805265 (E_RNA) where: Base-Base interactions energy: -460.738 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.001 local terms energy: -163.066394 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -610.951830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023020 (E_RNA) where: Base-Base interactions energy: -452.787 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.122 local terms energy: -158.113893 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -611.182191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.182191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.676972 (E_RNA) where: Base-Base interactions energy: -455.297 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.000 local terms energy: -156.379841 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -595.897597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993421 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.156 local terms energy: -147.363619 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.886 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -591.601324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875220 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.044 local terms energy: -156.494172 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -593.591304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848841 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.001 local terms energy: -149.079491 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -555.988602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999834 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -158.607 Base-Backbone interact. energy: 1.024 local terms energy: -128.737274 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -523.384440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921950 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.770 local terms energy: -142.071908 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -35.863 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -496.186659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.186659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102055 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.355 local terms energy: -133.225808 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 5.915 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -631.204596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.204596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.282083 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.134 local terms energy: -167.915027 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -625.980884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.980884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.225619 (E_RNA) where: Base-Base interactions energy: -461.402 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.000 local terms energy: -165.317376 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -605.506439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818460 (E_RNA) where: Base-Base interactions energy: -458.024 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -147.793614 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -616.465496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.465496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.617086 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.000 local terms energy: -165.611674 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -596.109510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393974 (E_RNA) where: Base-Base interactions energy: -453.116 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.330 local terms energy: -142.947480 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -584.345685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560163 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.002 local terms energy: -141.931143 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -588.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539383 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.009 local terms energy: -152.772478 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.595 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -563.817484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343816 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.192 local terms energy: -142.590376 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.769238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.820961 (E_RNA) where: Base-Base interactions energy: -352.223 where: short stacking energy: -136.624 Base-Backbone interact. energy: 2.224 local terms energy: -128.821762 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.745 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -504.401798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.401798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270186 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -142.817 Base-Backbone interact. energy: 1.448 local terms energy: -133.145336 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -633.434916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.434916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.854363 (E_RNA) where: Base-Base interactions energy: -464.574 where: short stacking energy: -181.539 Base-Backbone interact. energy: -0.423 local terms energy: -168.857973 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.028 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: 75 Temperature: 0.950000 Total energy: -625.483007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.483007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.545666 (E_RNA) where: Base-Base interactions energy: -467.058 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.487017 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -618.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067929 (E_RNA) where: Base-Base interactions energy: -455.319 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -163.747991 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -599.129019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246248 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.072086 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -608.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382295 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.042 local terms energy: -157.776114 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -596.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.882557 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.041 local terms energy: -150.162554 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -48.435 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: 75 Temperature: 1.200000 Total energy: -576.861071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043632 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.054 local terms energy: -145.159549 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -551.377645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097359 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -160.953 Base-Backbone interact. energy: 0.272 local terms energy: -123.789068 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.711 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -507.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415648 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -138.163 Base-Backbone interact. energy: -1.455 local terms energy: -141.328013 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 1.430 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -505.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660514 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -138.459 Base-Backbone interact. energy: 0.149 local terms energy: -120.354673 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -628.082765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.082765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312504 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.575 local terms energy: -168.054654 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -625.837357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.837357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011280 (E_RNA) where: Base-Base interactions energy: -463.349 where: short stacking energy: -180.118 Base-Backbone interact. energy: -0.043 local terms energy: -163.203238 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -614.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.756776 (E_RNA) where: Base-Base interactions energy: -455.838 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.041 local terms energy: -158.877502 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.092 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -601.973253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547302 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.936370 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -605.917328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351647 (E_RNA) where: Base-Base interactions energy: -452.837 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.000 local terms energy: -153.514085 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.116 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -590.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302356 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.628 local terms energy: -143.920051 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -49.385 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -593.685570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937036 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.458 local terms energy: -150.435805 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -563.698237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986153 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -157.946 Base-Backbone interact. energy: 0.498 local terms energy: -142.542572 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -41.366 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -519.043396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.043396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199989 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.684 local terms energy: -133.031170 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -502.503795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.503795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333381 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -141.521 Base-Backbone interact. energy: 1.072 local terms energy: -133.549615 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 2.830 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -628.198647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.198647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.477901 (E_RNA) where: Base-Base interactions energy: -461.945 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.170 local terms energy: -166.362679 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -50.861 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -627.722764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.722764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.857586 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -183.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.128985 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.275 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -612.876901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929607 (E_RNA) where: Base-Base interactions energy: -456.316 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.612660 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -607.356310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.553605 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.001 local terms energy: -162.382932 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -594.192218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535064 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.280 local terms energy: -148.101113 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -595.541889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.247127 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.000 local terms energy: -149.927815 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.025 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -586.175830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866208 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.251 local terms energy: -140.416407 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -48.827 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -535.410717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.839111 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -157.183 Base-Backbone interact. energy: 1.302 local terms energy: -122.382737 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -39.598 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -552.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987568 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -162.097 Base-Backbone interact. energy: 0.310 local terms energy: -128.761811 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -517.188561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803236 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.217 local terms energy: -134.306929 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.913 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -629.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.858552 (E_RNA) where: Base-Base interactions energy: -467.252 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.605382 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -616.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.990612 (E_RNA) where: Base-Base interactions energy: -456.933 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.247 local terms energy: -159.810880 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -621.044863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319577 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -181.135 Base-Backbone interact. energy: -0.000 local terms energy: -158.982587 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.811 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -610.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047735 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.281 local terms energy: -163.825288 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -606.295108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729843 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.004 local terms energy: -162.000106 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -601.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819256 (E_RNA) where: Base-Base interactions energy: -450.283 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.296 local terms energy: -154.217021 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -587.804621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329828 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.001 local terms energy: -155.429790 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.158 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -538.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513589 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.672 local terms energy: -138.013336 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -524.764900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198930 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -141.816 Base-Backbone interact. energy: 2.903 local terms energy: -130.664091 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -41.264 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -548.188308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557412 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -159.165 Base-Backbone interact. energy: 2.310 local terms energy: -130.185912 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -41.523 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -629.566361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.566361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.704741 (E_RNA) where: Base-Base interactions energy: -468.051 where: short stacking energy: -179.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.652887 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.508 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -619.968936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.968936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276553 (E_RNA) where: Base-Base interactions energy: -454.161 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.001 local terms energy: -166.114374 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -615.977358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.977358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.357123 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.000 local terms energy: -154.699796 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -612.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.632947 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.241 local terms energy: -164.065157 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.460 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -596.881087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149607 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.157 local terms energy: -153.037290 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -587.827937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591361 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.017 local terms energy: -151.991743 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -590.484966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090856 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.710439 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -47.352 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -542.322731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.322731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.934445 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.675 local terms energy: -134.444891 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -42.769 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -508.245026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.245026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958291 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -145.099 Base-Backbone interact. energy: 3.776 local terms energy: -127.865149 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -39.667 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -549.050785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702974 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.005 local terms energy: -125.883463 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -624.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.317150 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -162.973333 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.940 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -614.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991720 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.122 local terms energy: -160.538290 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.752 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -613.615076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.007359 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.041 local terms energy: -166.693542 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.701 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -614.881576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315682 (E_RNA) where: Base-Base interactions energy: -453.639 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.001 local terms energy: -161.675637 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -602.807992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879848 (E_RNA) where: Base-Base interactions energy: -449.815 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.219 local terms energy: -154.825240 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -607.053395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346754 (E_RNA) where: Base-Base interactions energy: -453.025 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.320663 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -593.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591646 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.125 local terms energy: -153.665077 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.136 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -538.692449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.937656 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -143.437 Base-Backbone interact. energy: 1.490 local terms energy: -146.270569 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -42.544 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -584.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860243 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.017 local terms energy: -143.016171 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.635 (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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -504.916354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.618519 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.026 local terms energy: -124.451205 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -632.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559986 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -180.779 Base-Backbone interact. energy: -0.003 local terms energy: -158.863853 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.729 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: 81 Temperature: 0.950000 Total energy: -617.853433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042134 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.004 local terms energy: -159.707854 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -609.259636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395670 (E_RNA) where: Base-Base interactions energy: -453.094 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.122 local terms energy: -156.179870 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.500 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -612.840219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.840219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.111779 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.003 local terms energy: -159.732003 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -600.741733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190442 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.123 local terms energy: -154.983182 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -598.269596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.269596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447169 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.004 local terms energy: -153.765455 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -590.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103511 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.003 local terms energy: -149.155325 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -591.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137911 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.587 local terms energy: -158.564368 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -540.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293978 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -154.024 Base-Backbone interact. energy: 2.065 local terms energy: -134.981766 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -487.405638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487473 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.470 local terms energy: -117.485431 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -629.591930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.591930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935247 (E_RNA) where: Base-Base interactions energy: -465.519 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.414765 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.875 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -620.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448421 (E_RNA) where: Base-Base interactions energy: -455.768 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.002 local terms energy: -164.678364 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -616.339793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.468688 (E_RNA) where: Base-Base interactions energy: -457.945 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.282 local terms energy: -158.242028 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.566 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -609.897903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191205 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.003 local terms energy: -159.337661 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.441 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -603.222170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339815 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.003 local terms energy: -148.583961 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -590.866684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.866684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203142 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -147.773785 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -588.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529406 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.290 local terms energy: -150.999307 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.959 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -584.396872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203797 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.602 local terms energy: -153.381890 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.620 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -518.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616109 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -149.134 Base-Backbone interact. energy: 0.813 local terms energy: -124.498637 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -519.950063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740875 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -146.999 Base-Backbone interact. energy: 0.340 local terms energy: -135.571227 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -635.202660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.679128 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.000 local terms energy: -169.208029 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.698 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -628.510198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.510198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.520608 (E_RNA) where: Base-Base interactions energy: -464.651 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.000 local terms energy: -163.868924 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -620.452239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.452239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.527419 (E_RNA) where: Base-Base interactions energy: -465.660 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.046 local terms energy: -154.821856 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -613.139059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.139059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339523 (E_RNA) where: Base-Base interactions energy: -454.802 where: short stacking energy: -178.204 Base-Backbone interact. energy: -0.004 local terms energy: -158.533519 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -597.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944350 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.016 local terms energy: -152.143145 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -49.872 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -598.175503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501056 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.001 local terms energy: -160.276191 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -579.590549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101254 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -173.116 Base-Backbone interact. energy: 0.028 local terms energy: -137.710890 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -48.330 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -587.217813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830102 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.042 local terms energy: -146.830630 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -50.238 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -498.631068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.926126 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.284 local terms energy: -115.389969 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -500.741562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.741562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.366908 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -140.203 Base-Backbone interact. energy: -1.039 local terms energy: -120.413754 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.625 (S_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: -626.728212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.728212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.842719 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.002 local terms energy: -168.409460 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -622.760588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.760588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.131367 (E_RNA) where: Base-Base interactions energy: -458.493 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.002 local terms energy: -165.369486 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -613.194458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353643 (E_RNA) where: Base-Base interactions energy: -452.786 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.006 local terms energy: -160.562015 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -607.072205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313610 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.001 local terms energy: -149.786127 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.191 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -600.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288097 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.624431 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -597.607656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909204 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.005 local terms energy: -154.971379 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -587.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103613 (E_RNA) where: Base-Base interactions energy: -447.957 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.157 local terms energy: -140.598745 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -568.581718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225504 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.002 local terms energy: -140.362971 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -504.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527497 (E_RNA) where: Base-Base interactions energy: -382.460 where: short stacking energy: -141.206 Base-Backbone interact. energy: 1.516 local terms energy: -124.583118 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.252 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: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -499.364209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.939043 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.026 local terms energy: -133.718773 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -622.463932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.463932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.916739 (E_RNA) where: Base-Base interactions energy: -451.726 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.001 local terms energy: -171.190600 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.479 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -618.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729252 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.001 local terms energy: -159.567918 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -614.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934431 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.652699 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -602.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796594 (E_RNA) where: Base-Base interactions energy: -441.225 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.009 local terms energy: -161.562675 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -594.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254657 (E_RNA) where: Base-Base interactions energy: -448.677 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.005 local terms energy: -146.572368 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -593.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467377 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.240 local terms energy: -153.318720 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -591.799600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596717 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.006 local terms energy: -147.768256 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -585.156645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324466 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -147.188136 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -513.526300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.441055 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -138.495 Base-Backbone interact. energy: 0.535 local terms energy: -140.877734 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -510.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305660 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -144.495 Base-Backbone interact. energy: 4.864 local terms energy: -107.879552 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -7.126 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -642.904508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.098081 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -182.213 Base-Backbone interact. energy: -0.003 local terms energy: -175.693716 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.674 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: 86 Temperature: 0.950000 Total energy: -618.556350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.556350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.948103 (E_RNA) where: Base-Base interactions energy: -456.395 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.131 local terms energy: -162.422112 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -624.941291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.941291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.120486 (E_RNA) where: Base-Base interactions energy: -466.235 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.009 local terms energy: -159.011813 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -602.860584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047314 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.247 local terms energy: -150.257572 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -606.075281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166383 (E_RNA) where: Base-Base interactions energy: -453.839 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.239 local terms energy: -153.638729 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -596.991756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226899 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -157.429729 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -590.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369748 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.006 local terms energy: -153.444663 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -576.730959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095110 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.499 local terms energy: -154.628900 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -531.305549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.858959 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -147.771 Base-Backbone interact. energy: 8.573 local terms energy: -125.059324 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -496.017240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508328 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.533 local terms energy: -114.463466 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -628.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.381668 (E_RNA) where: Base-Base interactions energy: -466.237 where: short stacking energy: -178.861 Base-Backbone interact. energy: -0.330 local terms energy: -162.815501 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.382 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -604.832804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066671 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.247 local terms energy: -152.023435 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.643 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -618.366489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.366489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536097 (E_RNA) where: Base-Base interactions energy: -456.876 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.002 local terms energy: -161.658058 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -613.952978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.952978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.088000 (E_RNA) where: Base-Base interactions energy: -458.096 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.158 local terms energy: -155.834942 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -596.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128281 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.293 local terms energy: -152.799622 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.663 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -595.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724582 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.001 local terms energy: -152.396417 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -607.130825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371905 (E_RNA) where: Base-Base interactions energy: -452.224 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.020 local terms energy: -155.128684 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -588.677910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023702 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -152.036820 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -538.198208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985480 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -152.922 Base-Backbone interact. energy: 0.262 local terms energy: -139.773040 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -497.964650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.964650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712685 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.412 local terms energy: -124.316299 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -629.194825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.194825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.524829 (E_RNA) where: Base-Base interactions energy: -461.556 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.003 local terms energy: -167.965655 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -51.288 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.836399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943748 (E_RNA) where: Base-Base interactions energy: -460.857 where: short stacking energy: -179.372 Base-Backbone interact. energy: -0.019 local terms energy: -145.067374 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -609.575274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632256 (E_RNA) where: Base-Base interactions energy: -459.328 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.003 local terms energy: -150.301314 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -602.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059553 (E_RNA) where: Base-Base interactions energy: -453.817 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.042 local terms energy: -149.200651 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.558 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -595.562961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743180 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.002 local terms energy: -142.845150 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -594.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004222 (E_RNA) where: Base-Base interactions energy: -451.031 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.001 local terms energy: -143.972296 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -46.980 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -585.883635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052570 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.010 local terms energy: -144.477066 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -586.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088864 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.003 local terms energy: -145.588623 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -486.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543583 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.074 local terms energy: -124.642869 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -516.937142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.937142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.022143 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -142.797 Base-Backbone interact. energy: 3.773 local terms energy: -138.828987 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -627.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.152137 (E_RNA) where: Base-Base interactions energy: -464.508 where: short stacking energy: -177.865 Base-Backbone interact. energy: -0.001 local terms energy: -162.643165 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -617.783266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.783266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924555 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.000 local terms energy: -163.735324 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -46.907 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -606.677358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730738 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -178.300 Base-Backbone interact. energy: -0.011 local terms energy: -151.944891 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -605.434445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714120 (E_RNA) where: Base-Base interactions energy: -462.143 where: short stacking energy: -177.726 Base-Backbone interact. energy: -0.007 local terms energy: -143.564451 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -595.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089764 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.125 local terms energy: -156.928818 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.222 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -604.480197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759737 (E_RNA) where: Base-Base interactions energy: -448.022 where: short stacking energy: -178.967 Base-Backbone interact. energy: -0.043 local terms energy: -156.695150 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -592.062873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270058 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.012 local terms energy: -153.617610 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -590.764292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131363 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.587 local terms energy: -150.632308 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -51.224 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -518.584770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.584770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.952353 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.343 local terms energy: -126.884472 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -507.362763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.362763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079312 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.415 local terms energy: -120.346980 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.288 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -636.871873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.871873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104581 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -183.959 Base-Backbone interact. energy: -0.000 local terms energy: -165.850305 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -615.784166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.862272 (E_RNA) where: Base-Base interactions energy: -457.666 where: short stacking energy: -179.424 Base-Backbone interact. energy: -1.202 local terms energy: -156.994412 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -622.981705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.981705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.210239 (E_RNA) where: Base-Base interactions energy: -460.416 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.000 local terms energy: -162.794121 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.603 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: 90 Temperature: 1.050000 Total energy: -613.821490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.821490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199084 (E_RNA) where: Base-Base interactions energy: -456.200 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.998091 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.330 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -588.095685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449403 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.005 local terms energy: -150.176018 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.110 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -598.465721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820086 (E_RNA) where: Base-Base interactions energy: -448.709 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.001 local terms energy: -150.109905 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -594.679270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379683 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.002 local terms energy: -156.890789 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -574.992345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521442 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -136.244749 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -531.094262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547748 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -156.091 Base-Backbone interact. energy: 0.966 local terms energy: -125.762586 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -512.872192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.333006 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.249 local terms energy: -110.237031 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -627.819030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.819030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.836795 (E_RNA) where: Base-Base interactions energy: -461.078 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.589 local terms energy: -166.169425 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -621.226933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.226933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.657325 (E_RNA) where: Base-Base interactions energy: -453.395 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.157 local terms energy: -168.105759 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -609.990033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.990033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.200854 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.000 local terms energy: -173.624251 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -598.711639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804005 (E_RNA) where: Base-Base interactions energy: -457.571 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.001 local terms energy: -141.231371 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -594.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278493 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.001 local terms energy: -147.849272 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -608.218526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441012 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.000 local terms energy: -159.724264 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -586.728807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980195 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.000 local terms energy: -150.032239 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -568.056206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386996 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.015 local terms energy: -140.896952 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.829 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -524.295485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.295485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529272 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.622 local terms energy: -118.843003 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -519.527210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.683688 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.379 local terms energy: -127.710147 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -37.185 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -623.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.645417 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.133382 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -620.739172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.739172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.945464 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.006 local terms energy: -169.440422 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -607.199469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.349816 (E_RNA) where: Base-Base interactions energy: -451.528 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.239 local terms energy: -155.915952 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -613.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630599 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.002 local terms energy: -158.643255 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -607.447389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530613 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.239 local terms energy: -153.256221 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -601.080000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336854 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.054 local terms energy: -155.381184 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -590.389635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550527 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.046 local terms energy: -151.896274 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -578.633805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960319 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.000 local terms energy: -153.116956 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -45.628 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -527.586671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.903403 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.460 local terms energy: -125.405689 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -521.432084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.432084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521941 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -146.794 Base-Backbone interact. energy: 0.999 local terms energy: -129.741495 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -628.397680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.397680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528515 (E_RNA) where: Base-Base interactions energy: -464.392 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.000 local terms energy: -164.136540 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -626.330625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.330625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495789 (E_RNA) where: Base-Base interactions energy: -462.423 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.001 local terms energy: -164.071460 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -615.359495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.359495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.629344 (E_RNA) where: Base-Base interactions energy: -454.667 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.002573 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.270 (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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -615.696372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.696372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.858448 (E_RNA) where: Base-Base interactions energy: -455.586 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.080 local terms energy: -160.192907 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -599.107778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392802 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.575 local terms energy: -162.520764 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.602 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -596.225120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414654 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.001 local terms energy: -145.952118 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -598.564826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915721 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.488 local terms energy: -157.780938 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.584 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -569.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926201 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.123 local terms energy: -141.629805 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -518.820465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.583052 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.282 local terms energy: -127.557374 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.180 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -515.828137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003547 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -148.304 Base-Backbone interact. energy: 1.064 local terms energy: -128.567813 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -40.490 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -630.913427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.913427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.115096 (E_RNA) where: Base-Base interactions energy: -464.282 where: short stacking energy: -180.101 Base-Backbone interact. energy: -0.788 local terms energy: -166.045284 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.080 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -615.448068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.448068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743390 (E_RNA) where: Base-Base interactions energy: -457.113 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.124 local terms energy: -158.506406 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -614.565023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.565023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.773336 (E_RNA) where: Base-Base interactions energy: -455.927 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.002 local terms energy: -158.844774 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -605.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787837 (E_RNA) where: Base-Base interactions energy: -452.194 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.001 local terms energy: -153.592457 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.450 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -604.231939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463337 (E_RNA) where: Base-Base interactions energy: -450.637 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.041 local terms energy: -153.785009 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -585.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131441 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.004 local terms energy: -147.764067 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.563 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -586.607410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821934 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.004 local terms energy: -142.602215 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -581.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426770 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.005 local terms energy: -144.648552 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -522.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728873 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.714 local terms energy: -125.728635 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -39.420 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -505.928325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.928325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751799 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.866 local terms energy: -126.169568 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -631.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.041183 (E_RNA) where: Base-Base interactions energy: -463.636 where: short stacking energy: -177.381 Base-Backbone interact. energy: -0.001 local terms energy: -169.290433 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -628.955873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.955873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.325694 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.245574 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -610.602704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.602704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957257 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.004 local terms energy: -160.582378 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -47.885 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -607.707275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053259 (E_RNA) where: Base-Base interactions energy: -451.113 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.244 local terms energy: -156.696487 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.283 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -603.517056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603449 (E_RNA) where: Base-Base interactions energy: -453.034 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.005 local terms energy: -150.563943 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -596.761039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569256 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.009 local terms energy: -147.275103 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.533 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -588.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989804 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.003 local terms energy: -145.214447 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.560 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -533.469679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.146012 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.123 local terms energy: -137.717868 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -580.571366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189677 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.000 local terms energy: -152.598456 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -505.159555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458718 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.437 local terms energy: -129.356495 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -629.116390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.294983 (E_RNA) where: Base-Base interactions energy: -465.814 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.282 local terms energy: -163.199464 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.707 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -620.052372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.052372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143989 (E_RNA) where: Base-Base interactions energy: -463.884 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.043 local terms energy: -156.216956 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -613.069237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267241 (E_RNA) where: Base-Base interactions energy: -464.376 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.041 local terms energy: -148.849874 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -607.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242640 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.009 local terms energy: -156.685530 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -604.139872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479463 (E_RNA) where: Base-Base interactions energy: -454.375 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.103027 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.533 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -592.839373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899103 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -151.477669 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -584.100133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295730 (E_RNA) where: Base-Base interactions energy: -438.595 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.165 local terms energy: -145.535639 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.994 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: 96 Temperature: 1.250000 Total energy: -534.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283133 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.503 local terms energy: -134.186838 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -569.317169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840348 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.321 local terms energy: -139.639516 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -500.828050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888277 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.466 local terms energy: -123.579275 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -632.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.460514 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.000 local terms energy: -171.268980 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -625.869274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.869274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.989140 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.387579 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.409 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -614.420473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644999 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.000 local terms energy: -154.595791 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.139 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -611.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764516 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.280 local terms energy: -161.310241 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -617.323302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539275 (E_RNA) where: Base-Base interactions energy: -456.403 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.135341 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.504 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -589.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865057 (E_RNA) where: Base-Base interactions energy: -450.273 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.013 local terms energy: -139.579165 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -588.735216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227180 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.000 local terms energy: -148.299797 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -576.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729622 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.006 local terms energy: -137.335872 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -534.230854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.841218 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.936 local terms energy: -133.061818 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -499.368905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.368905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868274 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -143.420 Base-Backbone interact. energy: 2.500 local terms energy: -116.922932 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -631.924836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.948452 (E_RNA) where: Base-Base interactions energy: -469.542 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.406070 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -625.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.706901 (E_RNA) where: Base-Base interactions energy: -459.684 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.002 local terms energy: -166.020920 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.748 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -614.548171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.548171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.753377 (E_RNA) where: Base-Base interactions energy: -460.366 where: short stacking energy: -177.761 Base-Backbone interact. energy: -0.239 local terms energy: -154.148592 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -597.422407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741330 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.012 local terms energy: -148.730894 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -597.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915327 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.005 local terms energy: -146.222721 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -609.628579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861811 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.003 local terms energy: -155.684323 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -595.739753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251775 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.002 local terms energy: -149.978520 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.142 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -584.891528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331584 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.004 local terms energy: -146.422050 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -506.107157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571385 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -143.873 Base-Backbone interact. energy: 0.444 local terms energy: -116.904373 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -529.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037431 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.540 local terms energy: -134.516928 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -624.450180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.450180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.126550 (E_RNA) where: Base-Base interactions energy: -465.266 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.001 local terms energy: -159.859458 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -620.819135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.819135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922872 (E_RNA) where: Base-Base interactions energy: -453.957 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.000 local terms energy: -166.965750 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -615.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797513 (E_RNA) where: Base-Base interactions energy: -461.306 where: short stacking energy: -185.430 Base-Backbone interact. energy: -0.000 local terms energy: -154.491502 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.675 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -597.436281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677780 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.041 local terms energy: -150.610309 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -47.511 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: 99 Temperature: 1.100000 Total energy: -597.558039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844888 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.003 local terms energy: -147.242811 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.112 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -594.668189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257834 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.002 local terms energy: -152.320985 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -592.874051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314506 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.005 local terms energy: -154.188015 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.768 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -597.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486653 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.445 local terms energy: -151.895198 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -513.064114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.064114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898785 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -148.773 Base-Backbone interact. energy: 2.401 local terms energy: -118.711953 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -39.507 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -520.924934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266786 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -143.204 Base-Backbone interact. energy: 2.704 local terms energy: -135.037285 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -625.241146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.241146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632486 (E_RNA) where: Base-Base interactions energy: -462.761 where: short stacking energy: -180.605 Base-Backbone interact. energy: -0.002 local terms energy: -162.869275 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.226 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -616.815448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887406 (E_RNA) where: Base-Base interactions energy: -456.309 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.577351 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -615.171200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.171200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.230991 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.280 local terms energy: -163.741475 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -612.944539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.944539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.379423 (E_RNA) where: Base-Base interactions energy: -454.254 where: short stacking energy: -178.187 Base-Backbone interact. energy: -0.004 local terms energy: -159.631633 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -595.069135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350083 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.002 local terms energy: -147.732400 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.941 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -589.751185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673285 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.041 local terms energy: -154.208926 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.644 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -599.079504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393473 (E_RNA) where: Base-Base interactions energy: -451.060 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.044 local terms energy: -150.958211 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -585.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299179 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.001 local terms energy: -149.622400 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -511.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.505378 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -143.759 Base-Backbone interact. energy: 1.010 local terms energy: -135.979478 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.981 (S_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: 100 Temperature: 1.350000 Total energy: -514.417258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.417258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318369 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -145.007 Base-Backbone interact. energy: 1.722 local terms energy: -132.500012 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -627.496612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.496612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.666665 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.006 local terms energy: -157.884917 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.813 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -625.472723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.472723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.160984 (E_RNA) where: Base-Base interactions energy: -450.221 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.003 local terms energy: -175.937399 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -49.280 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -609.895229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.128917 (E_RNA) where: Base-Base interactions energy: -454.308 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.240 local terms energy: -155.807461 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -606.782534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004865 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.575 local terms energy: -156.591181 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -607.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685806 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.000 local terms energy: -157.892224 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -601.793850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970706 (E_RNA) where: Base-Base interactions energy: -454.874 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.001 local terms energy: -147.785520 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -590.178245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795062 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.003 local terms energy: -148.879427 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.086 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -581.080035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561021 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.042 local terms energy: -141.661661 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.510 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -515.431560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650064 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -143.519 Base-Backbone interact. energy: 1.699 local terms energy: -123.318963 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -508.288022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942359 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -145.342 Base-Backbone interact. energy: 2.284 local terms energy: -110.137570 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -633.712516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.712516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.947397 (E_RNA) where: Base-Base interactions energy: -464.804 where: short stacking energy: -179.998 Base-Backbone interact. energy: -0.001 local terms energy: -169.142096 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -622.688179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.688179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900998 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.001 local terms energy: -159.198813 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -610.747688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.747688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088442 (E_RNA) where: Base-Base interactions energy: -463.945 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.000 local terms energy: -147.143101 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.461 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: 102 Temperature: 1.050000 Total energy: -605.354359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886073 (E_RNA) where: Base-Base interactions energy: -455.789 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.239 local terms energy: -150.074350 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -602.891149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149226 (E_RNA) where: Base-Base interactions energy: -451.579 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.009 local terms energy: -152.770364 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -594.849814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484049 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.122 local terms energy: -160.258583 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.100 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -588.797716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245046 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.337 local terms energy: -149.646131 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -44.848 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -584.019536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373413 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.299 local terms energy: -153.382538 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594236 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.324 local terms energy: -104.130942 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -506.102856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336633 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.293 local terms energy: -125.338150 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -630.222805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.863388 (E_RNA) where: Base-Base interactions energy: -471.764 where: short stacking energy: -182.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.098154 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -626.293757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.293757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.629711 (E_RNA) where: Base-Base interactions energy: -462.313 where: short stacking energy: -177.276 Base-Backbone interact. energy: -0.041 local terms energy: -164.275308 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.824 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -610.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027198 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.466242 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.556 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -613.583864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861849 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.000 local terms energy: -164.896548 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -611.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.803088 (E_RNA) where: Base-Base interactions energy: -458.089 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.713593 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.034 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -597.042645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339575 (E_RNA) where: Base-Base interactions energy: -445.527 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.458 local terms energy: -151.353944 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -587.824646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302792 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.043 local terms energy: -143.537048 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -581.724396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486043 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.002 local terms energy: -144.719564 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -508.949133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.951531 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.086 local terms energy: -117.268891 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -514.703830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366245 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -143.230 Base-Backbone interact. energy: 2.362 local terms energy: -136.240593 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -616.800844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.800844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928255 (E_RNA) where: Base-Base interactions energy: -463.814 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.000 local terms energy: -153.114201 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.223 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -624.047111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.047111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.300330 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.074 local terms energy: -170.894241 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -616.886774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.886774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.953324 (E_RNA) where: Base-Base interactions energy: -455.422 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.197 local terms energy: -162.956820 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -615.224997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.224997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.456118 (E_RNA) where: Base-Base interactions energy: -464.552 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.001 local terms energy: -150.903780 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -52.105 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: 104 Temperature: 1.100000 Total energy: -613.243266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.243266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.400063 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.002 local terms energy: -169.614983 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -585.765892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056169 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.000 local terms energy: -137.284328 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -579.312597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660406 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.002 local terms energy: -142.003432 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.174 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -577.269202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063152 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.002 local terms energy: -125.247003 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -514.603985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.603985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367118 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -141.964 Base-Backbone interact. energy: 3.409 local terms energy: -124.450399 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.763 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -518.536525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141167 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -146.836 Base-Backbone interact. energy: 4.001 local terms energy: -129.768834 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.973 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -623.981047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.981047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.388170 (E_RNA) where: Base-Base interactions energy: -460.466 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.002 local terms energy: -163.920251 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.907 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: 105 Temperature: 0.950000 Total energy: -614.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.559367 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.257 local terms energy: -158.039114 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -624.272520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.477846 (E_RNA) where: Base-Base interactions energy: -463.505 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.124 local terms energy: -160.848371 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -613.308090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.308090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.610011 (E_RNA) where: Base-Base interactions energy: -450.325 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.123 local terms energy: -163.162223 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -607.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899717 (E_RNA) where: Base-Base interactions energy: -454.644 where: short stacking energy: -170.771 Base-Backbone interact. energy: 0.788 local terms energy: -154.043711 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -587.125026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550047 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -168.325 Base-Backbone interact. energy: 0.405 local terms energy: -146.943869 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -581.881499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.134787 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.489 local terms energy: -140.293452 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -522.333302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.598823 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -147.904 Base-Backbone interact. energy: 2.759 local terms energy: -137.001132 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -585.778862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985507 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.032 local terms energy: -144.037486 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -542.033559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459003 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -152.805 Base-Backbone interact. energy: 2.307 local terms energy: -146.523766 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.276 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -621.557321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.665942 (E_RNA) where: Base-Base interactions energy: -464.017 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.004 local terms energy: -159.052325 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -618.975653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.975653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.515747 (E_RNA) where: Base-Base interactions energy: -458.063 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.007 local terms energy: -161.445714 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -49.408 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: 106 Temperature: 1.000000 Total energy: -615.939370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146174 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.008 local terms energy: -158.055904 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -611.410806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.555419 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.006 local terms energy: -159.025849 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -598.694067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389547 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -151.976482 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -51.765 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -598.227649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625846 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.006 local terms energy: -153.223860 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -583.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807528 (E_RNA) where: Base-Base interactions energy: -450.317 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.042 local terms energy: -133.448418 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -512.759765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573788 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.211 local terms energy: -127.721796 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.541 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -578.335492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774154 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.239 local terms energy: -152.388100 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -519.107980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.007139 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -147.368 Base-Backbone interact. energy: 2.378 local terms energy: -132.823004 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -618.584352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.831624 (E_RNA) where: Base-Base interactions energy: -460.627 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.000 local terms energy: -159.083919 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -625.202921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.202921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.405379 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.042 local terms energy: -162.855536 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.743 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -615.587916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994291 (E_RNA) where: Base-Base interactions energy: -453.796 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.211 local terms energy: -161.986951 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -612.830513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.830513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238983 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.002 local terms energy: -160.752498 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.097 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -594.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906555 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.002 local terms energy: -149.710102 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -50.741 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -588.852997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089483 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.009 local terms energy: -148.341875 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.840 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -587.027891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507288 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.126 local terms energy: -149.088120 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -51.032 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -580.776445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352555 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.314920 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.626 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -512.084837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355460 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.907 local terms energy: -132.551388 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -507.265273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866830 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.405 local terms energy: -114.210054 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -634.682982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.743304 (E_RNA) where: Base-Base interactions energy: -467.351 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.698 local terms energy: -166.694152 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -624.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.009317 (E_RNA) where: Base-Base interactions energy: -460.158 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.004 local terms energy: -164.873347 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -617.632045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.632045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935872 (E_RNA) where: Base-Base interactions energy: -450.676 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.282 local terms energy: -166.977950 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.034 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: 108 Temperature: 1.050000 Total energy: -612.719848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002522 (E_RNA) where: Base-Base interactions energy: -455.136 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.866004 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -610.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884977 (E_RNA) where: Base-Base interactions energy: -455.978 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.011 local terms energy: -154.895650 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -587.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157834 (E_RNA) where: Base-Base interactions energy: -448.032 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.006 local terms energy: -140.120718 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -598.466179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644657 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.018 local terms energy: -148.319944 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -587.713399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033652 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -141.627346 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.062 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -483.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.231947 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.655 local terms energy: -126.920653 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 7.626 (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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -514.609211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872776 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -146.423 Base-Backbone interact. energy: 3.876 local terms energy: -123.788322 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -632.235739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.235739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.495596 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.239 local terms energy: -161.256485 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -619.916947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.191241 (E_RNA) where: Base-Base interactions energy: -461.864 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.001 local terms energy: -158.327130 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -614.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636171 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -166.029090 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -608.988627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045948 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.559947 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.424 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -614.004292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170541 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.000 local terms energy: -163.822402 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -606.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014001 (E_RNA) where: Base-Base interactions energy: -453.783 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.000 local terms energy: -153.230359 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.309 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -584.002294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525046 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.045 local terms energy: -152.645896 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -584.799075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243612 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -143.902606 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.634 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: 109 Temperature: 1.300000 Total energy: -495.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216571 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -142.711 Base-Backbone interact. energy: 0.172 local terms energy: -117.533478 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.946 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -506.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455780 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -141.196 Base-Backbone interact. energy: 0.667 local terms energy: -130.146352 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -631.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.643769 (E_RNA) where: Base-Base interactions energy: -464.190 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.005 local terms energy: -167.448540 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -621.066755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.066755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.436248 (E_RNA) where: Base-Base interactions energy: -456.960 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.197 local terms energy: -164.279657 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.050 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -607.335014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.691122 (E_RNA) where: Base-Base interactions energy: -452.391 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.618 local terms energy: -154.682404 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -613.995133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388268 (E_RNA) where: Base-Base interactions energy: -456.695 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.159 local terms energy: -157.534402 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -50.393 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -597.968626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063261 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.157 local terms energy: -146.317193 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -597.769482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068668 (E_RNA) where: Base-Base interactions energy: -449.922 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.240 local terms energy: -147.907048 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -582.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172231 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.296 local terms energy: -143.646180 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -569.194626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374676 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -142.158549 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -516.056691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961522 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.347 local terms energy: -122.668176 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -37.575 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -508.964690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645056 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -145.871 Base-Backbone interact. energy: 0.500 local terms energy: -126.740650 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -640.698162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.698162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.866559 (E_RNA) where: Base-Base interactions energy: -464.748 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.158 local terms energy: -175.959984 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -609.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421827 (E_RNA) where: Base-Base interactions energy: -453.132 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.279 local terms energy: -156.010585 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.547 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: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -604.483075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750922 (E_RNA) where: Base-Base interactions energy: -462.972 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.001 local terms energy: -141.777738 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -602.820093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123793 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.007 local terms energy: -161.421446 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -604.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655545 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.000 local terms energy: -149.984553 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -594.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412750 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.248 local terms energy: -153.029650 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.569 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -586.392611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838162 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.072 local terms energy: -145.014741 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.571 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -561.104752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.104752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592634 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.304 local terms energy: -139.439209 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -48.230 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -504.541026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704331 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.715 local terms energy: -125.775632 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -498.818105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.818105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426934 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.414 local terms energy: -112.796336 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.017 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -631.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.479537 (E_RNA) where: Base-Base interactions energy: -465.824 where: short stacking energy: -179.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.655548 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.646 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: 112 Temperature: 0.950000 Total energy: -606.388609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863604 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.002 local terms energy: -151.534981 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.360 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -608.473584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643706 (E_RNA) where: Base-Base interactions energy: -449.951 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.124 local terms energy: -158.568644 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -606.076473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552751 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.244 local terms energy: -151.614729 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.880 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -612.501716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391237 (E_RNA) where: Base-Base interactions energy: -459.806 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.000 local terms energy: -153.584460 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -580.215732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598409 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.218 local terms energy: -141.078886 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -573.700328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101976 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.006 local terms energy: -139.738147 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -47.893 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -573.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224052 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.008 local terms energy: -145.747352 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -496.311544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.881670 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -148.394 Base-Backbone interact. energy: 1.863 local terms energy: -128.329763 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 4.570 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -502.975323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755449 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -141.631 Base-Backbone interact. energy: 0.314 local terms energy: -109.528505 where: bonds (distance) C4'-P energy: -7.270 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.394 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -627.466541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.466541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807853 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -181.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.125484 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -611.146167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.146167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560678 (E_RNA) where: Base-Base interactions energy: -457.502 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.000 local terms energy: -154.058366 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -615.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.612474 (E_RNA) where: Base-Base interactions energy: -452.247 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.244 local terms energy: -163.121373 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -608.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562577 (E_RNA) where: Base-Base interactions energy: -457.673 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.888796 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -607.914518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.075787 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.003 local terms energy: -157.342932 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.934 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -597.140153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188078 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.167 local terms energy: -147.646106 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -586.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410454 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -145.662571 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -579.595707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881957 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -170.558 Base-Backbone interact. energy: 0.516 local terms energy: -144.099259 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -491.650956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.650956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.789433 (E_RNA) where: Base-Base interactions energy: -371.673 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.692 local terms energy: -124.808947 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -503.757813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614918 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -143.832 Base-Backbone interact. energy: 0.231 local terms energy: -124.447139 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -635.698009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.698009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.714240 (E_RNA) where: Base-Base interactions energy: -466.621 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.000 local terms energy: -169.093109 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -619.730550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.730550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.903757 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -178.233 Base-Backbone interact. energy: -0.042 local terms energy: -159.443596 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -609.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925327 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.004 local terms energy: -159.690947 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -602.428006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544309 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.047 local terms energy: -153.224953 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -604.991241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087000 (E_RNA) where: Base-Base interactions energy: -450.526 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.002 local terms energy: -154.559120 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -600.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881595 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.289 local terms energy: -169.122818 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -590.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943392 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.239 local terms energy: -144.999067 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -47.486 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -585.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091498 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.000 local terms energy: -148.406650 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -517.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604472 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.715 local terms energy: -128.053050 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -38.327 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -495.606563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570255 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -135.940 Base-Backbone interact. energy: 0.730 local terms energy: -125.798135 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 3.964 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -626.352232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.513236 (E_RNA) where: Base-Base interactions energy: -464.069 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.000 local terms energy: -162.443901 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -623.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375887 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.289 local terms energy: -162.279924 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -52.722 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -614.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.716004 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.005 local terms energy: -164.586412 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -613.782311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.268023 (E_RNA) where: Base-Base interactions energy: -454.613 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.280 local terms energy: -159.374508 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -596.764466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881017 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.006 local terms energy: -149.936108 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -597.996729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075149 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.374658 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.663 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -585.592184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070354 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.122 local terms energy: -147.119039 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -585.666635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788544 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.002 local terms energy: -139.563794 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -519.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438171 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.625 local terms energy: -126.959601 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -496.622588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.622588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542550 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.903 local terms energy: -129.079542 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 5.920 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -631.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.393558 (E_RNA) where: Base-Base interactions energy: -464.830 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.002 local terms energy: -166.561563 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -51.261 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -625.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.483452 (E_RNA) where: Base-Base interactions energy: -458.720 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.042 local terms energy: -166.721254 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -613.345124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557066 (E_RNA) where: Base-Base interactions energy: -452.580 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.001 local terms energy: -160.975999 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -617.295600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.295600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593672 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.002 local terms energy: -158.045707 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.276 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -603.195743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384130 (E_RNA) where: Base-Base interactions energy: -450.484 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.490 local terms energy: -152.410799 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -585.657180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754387 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.124 local terms energy: -140.199100 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -593.035346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444813 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.017 local terms energy: -150.689019 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.163 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -576.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194003 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.007 local terms energy: -141.354859 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -530.030960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232918 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.586 local terms energy: -127.644511 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -516.484644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025516 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -153.542 Base-Backbone interact. energy: 3.103 local terms energy: -119.060172 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.406 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -635.291146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.402415 (E_RNA) where: Base-Base interactions energy: -462.442 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.000 local terms energy: -172.960536 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -617.178637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.178637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271017 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.004 local terms energy: -166.453078 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -617.842174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.842174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.128613 (E_RNA) where: Base-Base interactions energy: -460.612 where: short stacking energy: -181.746 Base-Backbone interact. energy: -0.000 local terms energy: -157.516581 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.841 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -596.778507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256738 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.157 local terms energy: -158.229896 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.858 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -606.899278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099566 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.000 local terms energy: -164.826084 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -584.157346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482497 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.005 local terms energy: -147.538194 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.821 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -579.373374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532179 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -170.282 Base-Backbone interact. energy: 0.044 local terms energy: -139.273393 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -542.798635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378287 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -152.749 Base-Backbone interact. energy: 1.477 local terms energy: -139.831053 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -571.844667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566543 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.011 local terms energy: -139.941086 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -520.938288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.938288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694144 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -150.534 Base-Backbone interact. energy: 0.271 local terms energy: -129.971826 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -628.937546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.937546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141272 (E_RNA) where: Base-Base interactions energy: -465.410 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.000 local terms energy: -163.731150 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.330 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -613.277030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986649 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -168.519897 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.867 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -610.194916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670953 (E_RNA) where: Base-Base interactions energy: -456.933 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.013 local terms energy: -153.725306 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.235 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -613.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.570628 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.769476 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -599.799226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.040069 (E_RNA) where: Base-Base interactions energy: -453.781 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.631 local terms energy: -145.627628 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.935 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -582.368748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549372 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.001 local terms energy: -147.584869 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.725 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -585.000804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501079 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -166.602 Base-Backbone interact. energy: 0.306 local terms energy: -148.290957 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.772 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -533.228957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452386 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -148.103 Base-Backbone interact. energy: 4.123 local terms energy: -143.945460 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -585.875397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169207 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -152.666000 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -493.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495607 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -144.042 Base-Backbone interact. energy: 2.260 local terms energy: -128.902993 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 4.949 (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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -631.876179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.876179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944897 (E_RNA) where: Base-Base interactions energy: -467.094 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.239 local terms energy: -164.611922 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -631.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.073629 (E_RNA) where: Base-Base interactions energy: -466.467 where: short stacking energy: -177.879 Base-Backbone interact. energy: -0.000 local terms energy: -165.606110 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -620.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.114939 (E_RNA) where: Base-Base interactions energy: -465.573 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.007 local terms energy: -155.535223 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.384 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -615.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452544 (E_RNA) where: Base-Base interactions energy: -450.486 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.044 local terms energy: -164.922305 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.955 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: 119 Temperature: 1.100000 Total energy: -604.509688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721870 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.000 local terms energy: -154.969962 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.824 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -597.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563357 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.292 local terms energy: -151.195660 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -577.384890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713918 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.003 local terms energy: -127.553105 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -579.383039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957168 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.002 local terms energy: -136.958139 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -527.583675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.583675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.052639 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -145.266 Base-Backbone interact. energy: 1.565 local terms energy: -133.987108 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -523.267483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.085731 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.450 local terms energy: -129.381040 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -622.452672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.452672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513372 (E_RNA) where: Base-Base interactions energy: -463.179 where: short stacking energy: -180.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.333356 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -625.505258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.505258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.588624 (E_RNA) where: Base-Base interactions energy: -466.621 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.000 local terms energy: -159.537953 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -619.936691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.144527 (E_RNA) where: Base-Base interactions energy: -463.187 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.575 local terms energy: -156.382546 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -616.292486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372658 (E_RNA) where: Base-Base interactions energy: -466.972 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.001 local terms energy: -149.399511 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -597.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929675 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.009 local terms energy: -149.022634 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.960 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -593.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834277 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.013 local terms energy: -143.619696 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -584.322450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829444 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -145.353124 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.600 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -585.570822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615892 (E_RNA) where: Base-Base interactions energy: -448.649 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.001 local terms energy: -137.539666 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -533.593901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908834 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.070 local terms energy: -125.762335 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -511.748752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.222925 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -146.220 Base-Backbone interact. energy: 0.073 local terms energy: -119.916346 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -629.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.466586 (E_RNA) where: Base-Base interactions energy: -461.424 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.001 local terms energy: -168.042172 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -617.758156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985497 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.002 local terms energy: -160.422933 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.877 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -617.685983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.685983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.955620 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.002 local terms energy: -162.042035 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -606.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421216 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.587230 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -601.768658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118718 (E_RNA) where: Base-Base interactions energy: -453.211 where: short stacking energy: -176.275 Base-Backbone interact. energy: -1.153 local terms energy: -149.830918 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -604.588086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836611 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.002 local terms energy: -149.577616 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -586.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588265 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.245 local terms energy: -141.299698 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -552.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071933 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -150.501 Base-Backbone interact. energy: 7.105 local terms energy: -144.306428 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -565.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827180 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.000 local terms energy: -135.288009 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -504.418719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238625 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.050 local terms energy: -120.319805 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -37.621 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -632.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.507461 (E_RNA) where: Base-Base interactions energy: -463.462 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.001 local terms energy: -169.044593 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.561 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -623.738207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.738207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.833194 (E_RNA) where: Base-Base interactions energy: -464.057 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.775610 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -618.521116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.639307 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.000 local terms energy: -168.092234 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -600.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083537 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.699064 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -599.529164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900507 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.005 local terms energy: -157.936041 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.913 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -579.746648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368337 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.132 local terms energy: -144.638872 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -536.974854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173382 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -147.536 Base-Backbone interact. energy: 0.130 local terms energy: -136.038632 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -577.359615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596844 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.003 local terms energy: -140.329987 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -542.597196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490308 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -148.910 Base-Backbone interact. energy: 0.152 local terms energy: -138.947287 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -562.018082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.296535 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.001 local terms energy: -142.794308 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -630.837669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.837669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.964042 (E_RNA) where: Base-Base interactions energy: -465.457 where: short stacking energy: -182.004 Base-Backbone interact. energy: -0.004 local terms energy: -165.503667 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -626.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.932190 (E_RNA) where: Base-Base interactions energy: -462.786 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.124 local terms energy: -164.022075 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -610.839449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127359 (E_RNA) where: Base-Base interactions energy: -454.273 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.239 local terms energy: -156.615614 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -615.147394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.593771 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.895215 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.343 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -600.856493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012611 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.042 local terms energy: -150.121683 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -557.695642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222475 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -156.898 Base-Backbone interact. energy: 2.552 local terms energy: -141.455341 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -570.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788628 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.012 local terms energy: -140.697363 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -573.057590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259121 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -134.109082 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -536.942959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157047 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -152.350 Base-Backbone interact. energy: 2.081 local terms energy: -137.998705 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -552.448804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831602 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.762 local terms energy: -124.400685 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -633.922454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.922454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.326390 (E_RNA) where: Base-Base interactions energy: -461.895 where: short stacking energy: -179.867 Base-Backbone interact. energy: -0.003 local terms energy: -172.528028 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -627.302734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.302734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.501269 (E_RNA) where: Base-Base interactions energy: -461.844 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.042 local terms energy: -165.615166 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -615.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.534204 (E_RNA) where: Base-Base interactions energy: -459.598 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.125 local terms energy: -155.811088 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.378 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: 124 Temperature: 1.050000 Total energy: -617.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186174 (E_RNA) where: Base-Base interactions energy: -463.680 where: short stacking energy: -178.280 Base-Backbone interact. energy: -0.631 local terms energy: -152.875773 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -605.065599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442601 (E_RNA) where: Base-Base interactions energy: -461.521 where: short stacking energy: -180.238 Base-Backbone interact. energy: -0.001 local terms energy: -143.920078 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.192 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -553.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214109 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -154.147 Base-Backbone interact. energy: 2.506 local terms energy: -139.862133 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -38.434 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -597.529653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031990 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.510024 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.512 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -564.684159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799525 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.014 local terms energy: -131.662319 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -569.056945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.056945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462905 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.045 local terms energy: -143.138536 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -521.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881596 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -145.557 Base-Backbone interact. energy: 2.049 local terms energy: -132.984684 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -631.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.719856 (E_RNA) where: Base-Base interactions energy: -459.197 where: short stacking energy: -178.814 Base-Backbone interact. energy: -0.617 local terms energy: -171.906167 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -52.465 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -623.489090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.695560 (E_RNA) where: Base-Base interactions energy: -462.600 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.000 local terms energy: -161.095351 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -620.824282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.824282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.238153 (E_RNA) where: Base-Base interactions energy: -451.583 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.005 local terms energy: -169.988539 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -619.081209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.081209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.341152 (E_RNA) where: Base-Base interactions energy: -461.990 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.174 local terms energy: -157.177390 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -606.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999744 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.320068 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.557 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -596.123102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438103 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.001 local terms energy: -147.821693 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.682 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -537.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.977242 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -152.692 Base-Backbone interact. energy: 2.021 local terms energy: -140.602105 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.168 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -583.067994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464664 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.000 local terms energy: -148.036485 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -574.637915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018741 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.288 local terms energy: -141.201480 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -529.776195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.776195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386629 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -149.345 Base-Backbone interact. energy: 1.025 local terms energy: -126.588302 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -40.259 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -630.640940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.640940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.886138 (E_RNA) where: Base-Base interactions energy: -457.706 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.001 local terms energy: -173.179138 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -623.782843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.782843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.802898 (E_RNA) where: Base-Base interactions energy: -464.593 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.002 local terms energy: -159.208173 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -614.188022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.559772 (E_RNA) where: Base-Base interactions energy: -454.088 where: short stacking energy: -177.397 Base-Backbone interact. energy: -0.004 local terms energy: -160.467735 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -51.223 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -605.785062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.091763 (E_RNA) where: Base-Base interactions energy: -449.556 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.212 local terms energy: -156.324056 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -597.118763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359543 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.157 local terms energy: -154.170054 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.274 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -604.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873386 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.001 local terms energy: -155.226630 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.553 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -589.365927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604658 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -152.588134 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -546.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536530 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -153.178 Base-Backbone interact. energy: 0.419 local terms energy: -137.714128 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.626 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -562.054303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541099 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.012 local terms energy: -148.315416 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -495.868260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.868260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078704 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -138.032 Base-Backbone interact. energy: 0.418 local terms energy: -121.029956 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -628.491180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.491180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.513521 (E_RNA) where: Base-Base interactions energy: -455.114 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.001 local terms energy: -173.398628 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -620.736983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.736983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.996102 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.001 local terms energy: -170.909297 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.365 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: 127 Temperature: 1.000000 Total energy: -611.809049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.809049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006961 (E_RNA) where: Base-Base interactions energy: -456.675 where: short stacking energy: -176.704 Base-Backbone interact. energy: -0.009 local terms energy: -155.323095 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -612.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108447 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.238 local terms energy: -157.833096 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -47.551 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -606.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641819 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.630 local terms energy: -155.687335 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -603.953346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129468 (E_RNA) where: Base-Base interactions energy: -451.822 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.265854 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -592.757785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881597 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.158 local terms energy: -149.172575 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -573.088393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272239 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.002 local terms energy: -143.563808 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -525.557736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358664 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -150.636 Base-Backbone interact. energy: 5.717 local terms energy: -134.807576 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -37.840 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -519.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.918977 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -146.560 Base-Backbone interact. energy: 0.014 local terms energy: -131.441145 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 4.680 (S_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: 128 Temperature: 0.900000 Total energy: -635.068633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.068633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.264944 (E_RNA) where: Base-Base interactions energy: -469.749 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.295 local terms energy: -166.547099 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -622.187079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.712217 (E_RNA) where: Base-Base interactions energy: -466.356 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.002 local terms energy: -156.569352 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -623.517867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.517867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.917934 (E_RNA) where: Base-Base interactions energy: -459.276 where: short stacking energy: -178.029 Base-Backbone interact. energy: -0.004 local terms energy: -164.637469 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -51.743 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -607.191455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499280 (E_RNA) where: Base-Base interactions energy: -451.036 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.281 local terms energy: -156.182295 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -611.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694362 (E_RNA) where: Base-Base interactions energy: -451.239 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.157 local terms energy: -160.298746 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -600.384740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845300 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.005 local terms energy: -148.567144 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.730 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -591.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854912 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.002 local terms energy: -149.904247 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -571.618639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.805092 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -138.018366 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -520.209265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255338 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -142.413 Base-Backbone interact. energy: 0.219 local terms energy: -136.456431 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -514.901717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865061 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -138.441 Base-Backbone interact. energy: 1.460 local terms energy: -128.423238 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -40.620 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -637.292303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.381476 (E_RNA) where: Base-Base interactions energy: -478.213 where: short stacking energy: -185.093 Base-Backbone interact. energy: -0.000 local terms energy: -162.775095 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -616.138126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.729410 (E_RNA) where: Base-Base interactions energy: -459.168 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.156 local terms energy: -157.404690 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.598 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -622.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752660 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.000 local terms energy: -164.744643 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -613.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.005742 (E_RNA) where: Base-Base interactions energy: -455.843 where: short stacking energy: -174.271 Base-Backbone interact. energy: -0.001 local terms energy: -158.161602 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -597.474356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004555 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.000 local terms energy: -153.936865 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -591.168814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435665 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.001 local terms energy: -143.571462 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -50.191 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -598.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187800 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.271899 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -572.324462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730607 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -141.558106 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -520.513670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840704 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -146.218 Base-Backbone interact. energy: 0.950 local terms energy: -133.926655 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.175 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -533.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171559 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -148.708 Base-Backbone interact. energy: 2.891 local terms energy: -125.647178 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -630.575083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.799058 (E_RNA) where: Base-Base interactions energy: -463.327 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.001 local terms energy: -167.471751 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -619.927071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.927071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.089529 (E_RNA) where: Base-Base interactions energy: -462.039 where: short stacking energy: -176.380 Base-Backbone interact. energy: 0.301 local terms energy: -159.393913 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -613.520074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775071 (E_RNA) where: Base-Base interactions energy: -454.166 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.002 local terms energy: -159.607519 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -47.822 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: 130 Temperature: 1.050000 Total energy: -602.942750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350946 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.579 local terms energy: -162.340801 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.409 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -588.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885864 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -150.693824 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.622 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: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -604.104419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569746 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.001 local terms energy: -152.479355 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -591.066283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417598 (E_RNA) where: Base-Base interactions energy: -447.004 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -144.413019 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -51.798 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -577.584321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665298 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.164 local terms energy: -141.472847 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -522.100444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438429 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.641 local terms energy: -127.051379 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -494.144172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046938 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -136.464 Base-Backbone interact. energy: -1.186 local terms energy: -122.045886 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -625.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.147634 (E_RNA) where: Base-Base interactions energy: -462.616 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.530720 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -625.403741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.698544 (E_RNA) where: Base-Base interactions energy: -462.391 where: short stacking energy: -176.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.344563 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -618.177058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.177058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.296840 (E_RNA) where: Base-Base interactions energy: -464.168 where: short stacking energy: -182.444 Base-Backbone interact. energy: -0.000 local terms energy: -157.723751 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -599.864107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293894 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.050 local terms energy: -155.858730 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -590.601168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.601168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974594 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.003 local terms energy: -138.840772 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -45.849 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -595.707486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963270 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.000 local terms energy: -153.798537 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -601.677843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090535 (E_RNA) where: Base-Base interactions energy: -450.154 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -151.936269 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.963 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -577.547774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074481 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.001 local terms energy: -140.674227 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.040 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -535.134641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603476 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -149.965 Base-Backbone interact. energy: 4.157 local terms energy: -128.825054 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -39.129 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -507.397471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.397471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.732778 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.650 local terms energy: -127.560429 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -633.343630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.458993 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -185.131 Base-Backbone interact. energy: -0.000 local terms energy: -166.151193 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -620.117576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.117576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.326200 (E_RNA) where: Base-Base interactions energy: -457.597 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.624464 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -622.042836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.042836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.526959 (E_RNA) where: Base-Base interactions energy: -463.085 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.001 local terms energy: -159.440571 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -608.379787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699554 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.002 local terms energy: -149.815331 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -603.597288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.162350 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.042 local terms energy: -148.245172 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -600.733482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.250290 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.042 local terms energy: -152.182529 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -576.176191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020583 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.001 local terms energy: -145.112283 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.206 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -583.866308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584659 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.000 local terms energy: -151.213566 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -545.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253022 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -155.258 Base-Backbone interact. energy: 1.717 local terms energy: -145.452101 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 2.473 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -512.844247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190866 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.247 local terms energy: -131.339740 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -627.194445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.194445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.459877 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.315 local terms energy: -163.185901 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -635.662018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.662018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.745498 (E_RNA) where: Base-Base interactions energy: -462.226 where: short stacking energy: -179.334 Base-Backbone interact. energy: -0.044 local terms energy: -173.475912 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -52.397 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -610.764873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.764873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436639 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.041 local terms energy: -160.507131 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.767 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -599.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484754 (E_RNA) where: Base-Base interactions energy: -455.418 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.002 local terms energy: -146.525673 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -597.774223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972730 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.042 local terms energy: -149.493211 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.635 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -591.091372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358320 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.787 local terms energy: -149.039723 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.571 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -584.148595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637204 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.223 local terms energy: -151.380512 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -591.555650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786651 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.420 local terms energy: -149.120822 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.311 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -534.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904336 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.556 local terms energy: -129.301442 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -492.993436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.366991 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -130.350 Base-Backbone interact. energy: 2.155 local terms energy: -117.166434 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -631.327853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.327853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.507189 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.002 local terms energy: -168.561936 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.245 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -622.255663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.820583 (E_RNA) where: Base-Base interactions energy: -460.095 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.011 local terms energy: -162.714233 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -620.665151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.665151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068572 (E_RNA) where: Base-Base interactions energy: -459.989 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.078681 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -599.643902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167588 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.001 local terms energy: -148.746817 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.982 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -605.676280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900887 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.157 local terms energy: -156.540580 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -588.966614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821968 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.004 local terms energy: -152.343589 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.717 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -588.055248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328980 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.012 local terms energy: -143.217106 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.916 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -598.631508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.631508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.801020 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.280 local terms energy: -149.273580 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -553.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155106 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.041 local terms energy: -129.045169 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -516.950586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.950586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970508 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -145.041 Base-Backbone interact. energy: 4.486 local terms energy: -126.731039 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -624.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.904473 (E_RNA) where: Base-Base interactions energy: -461.680 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.163 local terms energy: -163.061384 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -618.293217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.293217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.541429 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.006 local terms energy: -162.036657 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -615.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236701 (E_RNA) where: Base-Base interactions energy: -462.669 where: short stacking energy: -177.961 Base-Backbone interact. energy: -0.005 local terms energy: -153.562079 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -610.177079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579481 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.158 local terms energy: -163.453866 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -596.411716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757359 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.663732 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -595.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876317 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -178.717 Base-Backbone interact. energy: -0.000 local terms energy: -146.718802 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.568 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -595.277076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751390 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.002 local terms energy: -145.760359 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -592.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912615 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.173 local terms energy: -149.499308 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.143 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -549.462370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005280 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -149.605 Base-Backbone interact. energy: 2.438 local terms energy: -135.744714 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -42.775 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -488.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191924 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -136.783 Base-Backbone interact. energy: 0.146 local terms energy: -117.503610 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.281 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -633.756606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.756606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931866 (E_RNA) where: Base-Base interactions energy: -470.877 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.000 local terms energy: -163.055071 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -620.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.956382 (E_RNA) where: Base-Base interactions energy: -462.717 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.239 local terms energy: -158.001179 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -47.085 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -615.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.160174 (E_RNA) where: Base-Base interactions energy: -453.773 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.007 local terms energy: -162.380533 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.677 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: 136 Temperature: 1.050000 Total energy: -616.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.208754 (E_RNA) where: Base-Base interactions energy: -467.089 where: short stacking energy: -182.064 Base-Backbone interact. energy: -0.413 local terms energy: -149.441758 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.170 (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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -597.843933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.843933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924612 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.008 local terms energy: -159.423839 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -583.136628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575869 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.008 local terms energy: -153.999643 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -598.682524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978657 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.020 local terms energy: -158.571569 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -587.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243543 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.170 local terms energy: -144.784417 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -49.557 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -545.264909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817888 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.065 local terms energy: -133.465860 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -499.695788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.695788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024316 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.049 local terms energy: -119.099530 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -624.736907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.736907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.919559 (E_RNA) where: Base-Base interactions energy: -462.248 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.043 local terms energy: -162.629063 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -47.870 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -625.230219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.230219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.286721 (E_RNA) where: Base-Base interactions energy: -465.282 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.043 local terms energy: -159.961604 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -609.741015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949787 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.449716 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.087 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -604.591237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035190 (E_RNA) where: Base-Base interactions energy: -452.243 where: short stacking energy: -176.820 Base-Backbone interact. energy: -0.124 local terms energy: -152.668191 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.001 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -602.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534010 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.287550 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -597.805817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896337 (E_RNA) where: Base-Base interactions energy: -454.504 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.001 local terms energy: -144.276381 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -575.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492696 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.004 local terms energy: -147.227896 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -588.217776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600581 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -165.593 Base-Backbone interact. energy: 0.162 local terms energy: -152.558587 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -547.126692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621674 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.289 local terms energy: -127.925517 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -500.668083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176282 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.905 local terms energy: -116.654579 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -618.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.654508 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.157 local terms energy: -165.280346 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.048 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -624.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.561028 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.004 local terms energy: -165.110741 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -612.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.564668 (E_RNA) where: Base-Base interactions energy: -455.739 where: short stacking energy: -182.415 Base-Backbone interact. energy: -0.003 local terms energy: -157.822617 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.215 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -600.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813415 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.003 local terms energy: -157.194354 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -47.712 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -604.890982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063067 (E_RNA) where: Base-Base interactions energy: -455.701 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.000 local terms energy: -149.361850 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -591.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383431 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.045 local terms energy: -160.782439 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.785 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -589.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246029 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -168.698 Base-Backbone interact. energy: -1.175 local terms energy: -148.192242 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.315 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -581.509964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173588 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -145.629620 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -562.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853380 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.013 local terms energy: -142.533084 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -524.486592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073590 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -148.812 Base-Backbone interact. energy: 0.514 local terms energy: -127.774896 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -625.462998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.462998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657961 (E_RNA) where: Base-Base interactions energy: -461.500 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.001 local terms energy: -164.156477 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -619.332712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.332712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.575213 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -179.048 Base-Backbone interact. energy: -0.010 local terms energy: -161.927699 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.813 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -617.392169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.392169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539075 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.001 local terms energy: -157.495919 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -606.621663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754162 (E_RNA) where: Base-Base interactions energy: -452.021 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.171002 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -605.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556557 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.000 local terms energy: -163.851658 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -596.370226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695682 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.557814 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.892 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -599.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072828 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.091 local terms energy: -161.031323 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -52.167 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -580.633653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188865 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.601 local terms energy: -156.472777 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.544 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -565.254566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916356 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -141.623682 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -515.735364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.735364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.340911 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -150.085 Base-Backbone interact. energy: 1.921 local terms energy: -127.462922 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -625.823124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.823124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.107123 (E_RNA) where: Base-Base interactions energy: -461.239 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.225 local terms energy: -164.642854 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.682 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -617.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517528 (E_RNA) where: Base-Base interactions energy: -453.826 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.690513 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -617.673638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.673638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.914497 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.000 local terms energy: -171.723923 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -610.013940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347795 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.026 local terms energy: -161.940255 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.558 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -604.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722479 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -177.667 Base-Backbone interact. energy: -0.575 local terms energy: -155.976381 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -603.315952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525422 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.581 local terms energy: -156.058840 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -588.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991707 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.158 local terms energy: -149.347795 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -52.135 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -577.294169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690780 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.158 local terms energy: -152.926643 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -566.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486229 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.158 local terms energy: -137.272047 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -513.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572506 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.841 local terms energy: -128.431448 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.145 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -623.649631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.649631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.973602 (E_RNA) where: Base-Base interactions energy: -456.239 where: short stacking energy: -177.341 Base-Backbone interact. energy: -0.000 local terms energy: -168.135272 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -624.096009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.096009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.549750 (E_RNA) where: Base-Base interactions energy: -459.804 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.050 local terms energy: -164.695367 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -52.259 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -607.769027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896637 (E_RNA) where: Base-Base interactions energy: -449.151 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.124 local terms energy: -158.621717 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -616.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.589108 (E_RNA) where: Base-Base interactions energy: -458.461 where: short stacking energy: -177.874 Base-Backbone interact. energy: -0.000 local terms energy: -158.128014 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -596.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989036 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.580 local terms energy: -151.124387 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.388 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -603.479307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163121 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.280 local terms energy: -175.502553 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.423 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -600.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457898 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -177.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.846875 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -582.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260474 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.280 local terms energy: -138.368472 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -577.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916890 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.006 local terms energy: -151.118140 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -522.242184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804510 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -147.108 Base-Backbone interact. energy: 1.210 local terms energy: -135.434390 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -633.006329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.006329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.220087 (E_RNA) where: Base-Base interactions energy: -466.352 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.132 local terms energy: -166.736579 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -619.041454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.041454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.250346 (E_RNA) where: Base-Base interactions energy: -468.132 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.125 local terms energy: -150.993113 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -624.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.699497 (E_RNA) where: Base-Base interactions energy: -454.029 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.534 local terms energy: -170.136975 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -601.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734827 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.002 local terms energy: -160.134911 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -46.148 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -612.536329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.536329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.721367 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.004 local terms energy: -163.802568 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -604.528051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726757 (E_RNA) where: Base-Base interactions energy: -452.314 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.569 local terms energy: -151.843961 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -576.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968033 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -160.536 Base-Backbone interact. energy: 0.743 local terms energy: -147.455859 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -588.285742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982757 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.002 local terms energy: -145.312782 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.526 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -576.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580299 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.004 local terms energy: -137.271013 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -49.511 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -500.440377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272669 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -131.149 Base-Backbone interact. energy: 0.357 local terms energy: -139.095063 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 4.832 (S_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: 143 Temperature: 0.900000 Total energy: -630.751637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.751637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112117 (E_RNA) where: Base-Base interactions energy: -455.615 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.001 local terms energy: -175.496890 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -51.365 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -618.986633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.986633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264402 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.489774 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.753 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: 143 Temperature: 1.000000 Total energy: -617.251715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.402199 (E_RNA) where: Base-Base interactions energy: -458.907 where: short stacking energy: -180.788 Base-Backbone interact. energy: -0.005 local terms energy: -158.490986 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -610.218968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398895 (E_RNA) where: Base-Base interactions energy: -453.068 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.000 local terms energy: -157.330382 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733873 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.016 local terms energy: -143.014400 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.394 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -593.825186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832408 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.559 local terms energy: -148.581938 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -597.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512071 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.156 local terms energy: -150.556034 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -584.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854855 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -147.064909 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -576.294395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490132 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -137.876132 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -503.756003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.229531 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.578 local terms energy: -119.870858 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -639.622533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.622533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.846535 (E_RNA) where: Base-Base interactions energy: -467.764 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.122 local terms energy: -171.960586 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -618.590064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.590064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.952952 (E_RNA) where: Base-Base interactions energy: -454.179 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.085 local terms energy: -164.689468 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -623.123551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.230940 (E_RNA) where: Base-Base interactions energy: -460.473 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.008 local terms energy: -162.750322 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.461 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -612.824294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.133264 (E_RNA) where: Base-Base interactions energy: -459.565 where: short stacking energy: -178.024 Base-Backbone interact. energy: -0.000 local terms energy: -153.567861 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.774 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -600.204580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409216 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.003 local terms energy: -156.802541 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -599.147157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340539 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.000 local terms energy: -157.923262 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -584.962056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160710 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.301 local terms energy: -147.507710 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -585.687312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109007 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.000 local terms energy: -145.026878 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -570.876522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416155 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.000 local terms energy: -139.575813 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -492.273202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281968 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -139.923 Base-Backbone interact. energy: 3.849 local terms energy: -110.529699 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -636.080554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.080554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.160803 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -181.139 Base-Backbone interact. energy: -0.043 local terms energy: -168.257913 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -621.738328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.738328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.998201 (E_RNA) where: Base-Base interactions energy: -464.025 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.126 local terms energy: -157.846931 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -615.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.759594 (E_RNA) where: Base-Base interactions energy: -461.562 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.002 local terms energy: -154.194984 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.900 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -610.209058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.209058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625412 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.284 local terms energy: -159.772562 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -606.639182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834871 (E_RNA) where: Base-Base interactions energy: -453.027 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.053 local terms energy: -153.754196 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -589.491711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080220 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.002 local terms energy: -150.248443 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -584.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838020 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.002 local terms energy: -145.849336 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -591.792764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967506 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.002 local terms energy: -147.269803 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -52.153 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -574.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374757 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.003 local terms energy: -145.517085 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -474.199882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.463629 (E_RNA) where: Base-Base interactions energy: -366.893 where: short stacking energy: -132.758 Base-Backbone interact. energy: 5.478 local terms energy: -116.048434 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -634.241760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.241760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.607140 (E_RNA) where: Base-Base interactions energy: -470.023 where: short stacking energy: -182.901 Base-Backbone interact. energy: -0.244 local terms energy: -164.340396 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -624.811480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.811480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.092302 (E_RNA) where: Base-Base interactions energy: -463.251 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.000 local terms energy: -161.840849 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.462 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -611.278842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547322 (E_RNA) where: Base-Base interactions energy: -452.567 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.979456 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.551 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -611.748532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.748532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.010893 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.002 local terms energy: -154.849666 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -611.230105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.230105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590921 (E_RNA) where: Base-Base interactions energy: -450.360 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.230395 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -598.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175511 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.000 local terms energy: -154.676240 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -591.235957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348282 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.411 local terms energy: -154.819067 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -578.013416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214262 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.157 local terms energy: -145.267220 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -570.285436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620037 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.239 local terms energy: -137.531265 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -490.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.153177 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -140.202 Base-Backbone interact. energy: 0.219 local terms energy: -130.759863 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -643.660751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.660751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697137 (E_RNA) where: Base-Base interactions energy: -471.775 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.002 local terms energy: -171.919764 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -618.896891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.896891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013909 (E_RNA) where: Base-Base interactions energy: -453.969 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.001 local terms energy: -165.044627 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -48.016 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: 147 Temperature: 1.000000 Total energy: -617.503938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.503938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704936 (E_RNA) where: Base-Base interactions energy: -459.577 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.731 local terms energy: -157.397374 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.940 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -603.770418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108382 (E_RNA) where: Base-Base interactions energy: -448.495 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.156 local terms energy: -155.456888 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -606.550676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771444 (E_RNA) where: Base-Base interactions energy: -455.768 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.006 local terms energy: -150.997166 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -599.976203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403627 (E_RNA) where: Base-Base interactions energy: -449.354 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.002 local terms energy: -151.048375 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -587.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089508 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.161 local terms energy: -143.583653 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -584.289753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548948 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -174.792 Base-Backbone interact. energy: -0.211 local terms energy: -142.526802 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -556.721038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044654 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.001 local terms energy: -128.897610 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -46.879 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -490.278735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.278735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324952 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.011 local terms energy: -113.001634 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -624.677329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.677329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026217 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.000 local terms energy: -166.793693 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.770 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -630.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290674 (E_RNA) where: Base-Base interactions energy: -467.680 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.001 local terms energy: -162.610437 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -626.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.642210 (E_RNA) where: Base-Base interactions energy: -466.082 where: short stacking energy: -178.342 Base-Backbone interact. energy: -0.165 local terms energy: -160.395444 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.746 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: 148 Temperature: 1.050000 Total energy: -602.500843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678647 (E_RNA) where: Base-Base interactions energy: -447.112 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.163 local terms energy: -155.403169 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.302 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -609.769274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939068 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.007 local terms energy: -157.279767 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -594.627317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948440 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.022 local terms energy: -151.835712 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.414 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -582.717806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051369 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.280 local terms energy: -142.563394 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -580.988594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083285 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.894 local terms energy: -141.520252 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -570.056389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483746 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -142.551549 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -493.423355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807477 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -141.299 Base-Backbone interact. energy: 5.644 local terms energy: -116.525545 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 3.384 (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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -622.773764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.773764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.126970 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.655502 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.089 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -624.829095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.829095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.904273 (E_RNA) where: Base-Base interactions energy: -456.643 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.002 local terms energy: -168.258971 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -612.599934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.599934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.911626 (E_RNA) where: Base-Base interactions energy: -460.808 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.001 local terms energy: -152.547511 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -604.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096485 (E_RNA) where: Base-Base interactions energy: -456.386 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.709233 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -608.970944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184825 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.580 local terms energy: -154.099684 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -600.679627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229640 (E_RNA) where: Base-Base interactions energy: -450.026 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.218 local terms energy: -150.985947 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.541 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -598.461846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731181 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.280 local terms energy: -151.790282 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -587.890492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104891 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.156 local terms energy: -156.511290 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -570.697877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136624 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.000 local terms energy: -139.469571 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.723 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -506.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.213423 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -143.612 Base-Backbone interact. energy: 0.365 local terms energy: -113.730383 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.729 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -628.355441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.355441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689204 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.001 local terms energy: -167.048968 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.977 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -614.185945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369863 (E_RNA) where: Base-Base interactions energy: -463.160 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.209037 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -620.365749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.365749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.389390 (E_RNA) where: Base-Base interactions energy: -454.481 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.000 local terms energy: -165.908351 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -616.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.759388 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.041 local terms energy: -164.692607 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -600.149377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736529 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.409 local terms energy: -159.369061 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.802 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -592.811810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075614 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.043 local terms energy: -145.660073 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -588.093095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563721 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.000 local terms energy: -152.832658 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.259 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -578.529018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695618 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.024 local terms energy: -144.007198 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -559.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039666 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.007 local terms energy: -134.573766 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.047 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -497.419344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697993 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -137.630 Base-Backbone interact. energy: 0.410 local terms energy: -124.386317 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -623.665787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.726178 (E_RNA) where: Base-Base interactions energy: -460.528 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.122 local terms energy: -163.076469 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -623.476643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.476643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.715070 (E_RNA) where: Base-Base interactions energy: -461.749 where: short stacking energy: -177.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.965802 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -50.742 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -603.396745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799169 (E_RNA) where: Base-Base interactions energy: -450.502 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.125 local terms energy: -153.173029 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.158 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -609.438331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581075 (E_RNA) where: Base-Base interactions energy: -455.921 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.122 local terms energy: -153.537275 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -607.996433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484062 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.584066 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -598.072973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451116 (E_RNA) where: Base-Base interactions energy: -445.994 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.001 local terms energy: -152.455936 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.453 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -592.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485013 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -149.388250 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -598.383119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552602 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.129 local terms energy: -162.226389 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -564.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552964 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -149.177198 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -492.926207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.166137 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.350 local terms energy: -122.980862 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -625.521597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.521597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715533 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -176.219 Base-Backbone interact. energy: -0.256 local terms energy: -161.541274 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -622.451506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.451506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.809275 (E_RNA) where: Base-Base interactions energy: -460.746 where: short stacking energy: -180.620 Base-Backbone interact. energy: -0.238 local terms energy: -161.824443 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -612.434397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.434397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548490 (E_RNA) where: Base-Base interactions energy: -455.180 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.596 local terms energy: -156.772552 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -607.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595388 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.005 local terms energy: -158.651539 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -592.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948172 (E_RNA) where: Base-Base interactions energy: -447.618 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.412 local terms energy: -144.918220 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -45.625 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -592.176758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497426 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.002 local terms energy: -144.001844 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -581.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920340 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.006 local terms energy: -144.566789 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -585.822035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239077 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.006 local terms energy: -153.315507 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -564.675194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253991 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.002 local terms energy: -132.887366 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.642 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -477.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.954144 (E_RNA) where: Base-Base interactions energy: -355.515 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.346 local terms energy: -123.093160 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -627.760570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.760570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.125517 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.156 local terms energy: -170.518487 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -626.238423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.238423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.392265 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.001 local terms energy: -161.610541 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -616.984079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.984079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.417343 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.239 local terms energy: -164.866308 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -50.647 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -610.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505367 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.014 local terms energy: -162.463558 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -595.636632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746558 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.006 local terms energy: -156.957300 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -593.268110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696840 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.221 local terms energy: -146.863761 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.207 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -595.098838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484161 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.211 local terms energy: -152.495718 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -575.775168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433537 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.004 local terms energy: -140.045966 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -567.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598124 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.004 local terms energy: -138.030554 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.138 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -481.155735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780800 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.139 local terms energy: -120.131051 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -626.798262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.798262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.824968 (E_RNA) where: Base-Base interactions energy: -460.274 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.001 local terms energy: -166.549239 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -620.379993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.439471 (E_RNA) where: Base-Base interactions energy: -465.140 where: short stacking energy: -184.576 Base-Backbone interact. energy: -0.615 local terms energy: -154.683676 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -616.114390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.605765 (E_RNA) where: Base-Base interactions energy: -455.242 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.004 local terms energy: -161.360711 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.196 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -613.721796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.316653 (E_RNA) where: Base-Base interactions energy: -452.160 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.041 local terms energy: -162.115865 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -603.928568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240665 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -150.302736 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -49.142 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -602.939505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317676 (E_RNA) where: Base-Base interactions energy: -453.211 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.005 local terms energy: -150.101784 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -49.175 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -590.943834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304686 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.001 local terms energy: -152.802159 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -587.259636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496238 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.000 local terms energy: -146.265635 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -565.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525803 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.002 local terms energy: -122.962999 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -50.523 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -472.746949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.303180 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -128.165 Base-Backbone interact. energy: 0.807 local terms energy: -129.444990 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 4.556 (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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -629.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.920953 (E_RNA) where: Base-Base interactions energy: -462.285 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.001 local terms energy: -167.635198 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -627.596587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.596587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.954965 (E_RNA) where: Base-Base interactions energy: -464.538 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.003 local terms energy: -163.455091 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -616.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.213421 (E_RNA) where: Base-Base interactions energy: -455.418 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.643 local terms energy: -161.152565 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -51.867 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -606.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526519 (E_RNA) where: Base-Base interactions energy: -448.943 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.298 local terms energy: -157.285464 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -604.532078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.532078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801620 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.692453 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.036 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -599.363080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539574 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.002 local terms energy: -149.756348 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -600.948237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244623 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.194 Base-Backbone interact. energy: 0.027 local terms energy: -167.275159 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.845 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -567.251549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910080 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.167 local terms energy: -130.835043 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -47.075 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -562.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067402 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.336 local terms energy: -131.829531 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -485.792432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.792432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925553 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.704 local terms energy: -122.679601 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -33.939 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -632.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.296890 (E_RNA) where: Base-Base interactions energy: -469.686 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.785 local terms energy: -164.163099 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -624.762894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.762894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847084 (E_RNA) where: Base-Base interactions energy: -467.157 where: short stacking energy: -180.941 Base-Backbone interact. energy: -0.130 local terms energy: -157.560818 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -624.213887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.213887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564398 (E_RNA) where: Base-Base interactions energy: -460.499 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.549 local terms energy: -163.515882 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -609.434989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900066 (E_RNA) where: Base-Base interactions energy: -452.875 where: short stacking energy: -178.499 Base-Backbone interact. energy: -0.122 local terms energy: -156.903517 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -46.781 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -590.755583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830874 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.002 local terms energy: -145.380197 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -601.727134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489036 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.023 local terms energy: -158.353225 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -596.104572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254972 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.004 local terms energy: -151.809553 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -571.059606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323537 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.003 local terms energy: -137.777161 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.786 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -573.836502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248507 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.156 local terms energy: -131.788792 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -492.595255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.595255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706200 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -143.082 Base-Backbone interact. energy: 4.616 local terms energy: -114.932225 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -35.775 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -627.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.459300 (E_RNA) where: Base-Base interactions energy: -462.289 where: short stacking energy: -178.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.556973 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -622.669167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.669167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.947713 (E_RNA) where: Base-Base interactions energy: -460.070 where: short stacking energy: -178.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.876504 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -612.722273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.722273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004267 (E_RNA) where: Base-Base interactions energy: -454.217 where: short stacking energy: -173.798 Base-Backbone interact. energy: -0.103 local terms energy: -158.684321 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -602.027391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381975 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.329 local terms energy: -146.850572 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.485 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -598.251898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837912 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -156.380806 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.157 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -604.091880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459350 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.159 local terms energy: -156.874437 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -597.656604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981566 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.041 local terms energy: -151.346729 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.727 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -592.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284350 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.703229 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.503 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -565.592174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129824 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.280 local terms energy: -132.486275 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -42.861 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -492.020277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.095850 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.145 local terms energy: -116.198527 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -625.378761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.598042 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -182.847 Base-Backbone interact. energy: -0.042 local terms energy: -154.653022 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.699 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: 158 Temperature: 0.950000 Total energy: -620.794790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.924482 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.075 local terms energy: -160.395594 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.361 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -614.175590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.175590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205918 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.004 local terms energy: -157.001009 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.966 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -609.945243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300896 (E_RNA) where: Base-Base interactions energy: -457.749 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.001 local terms energy: -152.550970 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.533 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -582.820991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786996 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.281 local terms energy: -147.745911 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -49.569 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -593.462336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822873 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.032171 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -49.629 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -584.760894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867714 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.004 local terms energy: -140.518374 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -588.675384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033000 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.096526 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.560079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545016 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -145.606 Base-Backbone interact. energy: 2.833 local terms energy: -117.866728 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -35.310 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -561.827741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059791 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.039 local terms energy: -125.299626 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -44.322 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -633.143183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.143183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.422027 (E_RNA) where: Base-Base interactions energy: -466.540 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.283 local terms energy: -166.598717 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -51.357 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -621.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.585107 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.280 local terms energy: -157.920594 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.734 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -623.297396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.655301 (E_RNA) where: Base-Base interactions energy: -462.258 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.000 local terms energy: -161.396985 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.697 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.352816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570453 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.160 local terms energy: -145.170437 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -600.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150900 (E_RNA) where: Base-Base interactions energy: -458.019 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.002 local terms energy: -143.129940 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.709427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963030 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.163 local terms energy: -147.278578 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.937 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -590.547169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925232 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.002 local terms energy: -146.546091 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -49.325 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -592.555859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950485 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.220427 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -526.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.406809 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.056 local terms energy: -137.188358 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -34.481 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -558.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547884 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -127.096639 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -619.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.921200 (E_RNA) where: Base-Base interactions energy: -465.042 where: short stacking energy: -178.025 Base-Backbone interact. energy: 1.826 local terms energy: -156.704806 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -627.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.018939 (E_RNA) where: Base-Base interactions energy: -461.190 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.827583 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.356 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: 160 Temperature: 1.000000 Total energy: -605.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775520 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.282 local terms energy: -158.764626 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.231 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -611.552504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.552504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698321 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.029 local terms energy: -154.633505 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.104 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -611.564245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.564245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877629 (E_RNA) where: Base-Base interactions energy: -456.016 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.207 local terms energy: -155.654601 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -603.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251994 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.000 local terms energy: -155.042804 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -586.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066434 (E_RNA) where: Base-Base interactions energy: -442.747 where: short stacking energy: -169.509 Base-Backbone interact. energy: 0.427 local terms energy: -144.746851 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -586.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478232 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -140.151781 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.094 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -571.781542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972054 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -143.033187 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -46.815 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -484.852340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125555 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -132.826 Base-Backbone interact. energy: 1.797 local terms energy: -127.975666 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 2.273 (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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -628.136977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.136977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.348307 (E_RNA) where: Base-Base interactions energy: -457.096 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.001 local terms energy: -171.251288 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -616.820451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.820451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.981063 (E_RNA) where: Base-Base interactions energy: -455.260 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.240 local terms energy: -161.481225 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684118 (E_RNA) where: Base-Base interactions energy: -454.856 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.005 local terms energy: -145.823432 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -604.957392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974636 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.001 local terms energy: -156.062444 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -611.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297239 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.126 local terms energy: -152.616711 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -612.274751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.274751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.915307 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.000 local terms energy: -156.854657 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -583.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046025 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -151.836904 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -566.490223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754279 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.004 local terms energy: -130.614748 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -569.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347597 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.042 local terms energy: -141.074010 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -502.404477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399622 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -133.010 Base-Backbone interact. energy: 1.185 local terms energy: -122.559158 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -34.527 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -624.612106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.612106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687017 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.010 local terms energy: -166.384161 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -625.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.997667 (E_RNA) where: Base-Base interactions energy: -458.696 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.043 local terms energy: -167.258500 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -616.014121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.014121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.251929 (E_RNA) where: Base-Base interactions energy: -454.669 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.001 local terms energy: -161.581757 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -610.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282164 (E_RNA) where: Base-Base interactions energy: -456.509 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.156 local terms energy: -154.697348 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -606.084792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217351 (E_RNA) where: Base-Base interactions energy: -452.695 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.521922 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -593.402609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504781 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.284 local terms energy: -150.014758 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -581.130495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582121 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.123 local terms energy: -144.825410 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -48.213 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: 162 Temperature: 1.250000 Total energy: -581.718047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039296 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.007 local terms energy: -150.807213 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.507 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -573.358115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869802 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.010 local terms energy: -141.679170 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -520.461592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253110 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.658 local terms energy: -128.572914 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -622.684107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.684107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.787864 (E_RNA) where: Base-Base interactions energy: -464.819 where: short stacking energy: -181.010 Base-Backbone interact. energy: -0.002 local terms energy: -157.966697 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -611.851218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.851218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521786 (E_RNA) where: Base-Base interactions energy: -449.856 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.292 local terms energy: -162.374428 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.355 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -623.518298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.518298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.764244 (E_RNA) where: Base-Base interactions energy: -465.712 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.082 local terms energy: -157.969959 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.219 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -609.153196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.479648 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.000 local terms energy: -159.009845 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.147 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -593.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135045 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.157 local terms energy: -151.621913 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -594.207022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582465 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.239 local terms energy: -152.832732 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.478 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -597.158542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444683 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.197 local terms energy: -147.883234 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.591 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -577.572402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794927 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.041 local terms energy: -154.700699 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -557.788365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236450 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.023 local terms energy: -142.829346 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -46.367 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -527.106401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788613 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.534 local terms energy: -130.805029 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -628.985849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.985849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419124 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -184.601 Base-Backbone interact. energy: -0.672 local terms energy: -162.669130 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -619.671193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.723454 (E_RNA) where: Base-Base interactions energy: -457.173 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.007 local terms energy: -162.544270 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -615.201455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.201455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516858 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.007 local terms energy: -166.041801 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.918 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -612.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185388 (E_RNA) where: Base-Base interactions energy: -451.115 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.688 local terms energy: -160.382356 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -591.278394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830140 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.198 local terms energy: -141.273863 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.703 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -593.749413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988439 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -155.741862 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -587.272698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325286 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.078 local terms energy: -150.063250 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -580.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788680 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.009 local terms energy: -138.491074 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.216 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -549.579763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.579763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935727 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.094 local terms energy: -120.340602 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -45.180 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -498.027414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320650 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.147 local terms energy: -121.237474 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -623.160670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.303260 (E_RNA) where: Base-Base interactions energy: -458.951 where: short stacking energy: -177.145 Base-Backbone interact. energy: -0.281 local terms energy: -164.072193 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.133 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -622.371235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.371235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517721 (E_RNA) where: Base-Base interactions energy: -468.225 where: short stacking energy: -178.814 Base-Backbone interact. energy: -0.002 local terms energy: -154.290354 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.903 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -612.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508668 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.001 local terms energy: -155.229298 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.081 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -605.187516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341231 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.117 local terms energy: -162.197075 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -602.338528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.892265 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.040 local terms energy: -152.677749 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.943 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -594.840583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261644 (E_RNA) where: Base-Base interactions energy: -450.198 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.002 local terms energy: -145.061988 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -578.954895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148124 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.001 local terms energy: -137.255838 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -587.928304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099654 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.008 local terms energy: -147.742169 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -574.650057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888151 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.414 local terms energy: -142.875851 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -525.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689518 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -148.934 Base-Backbone interact. energy: 0.257 local terms energy: -127.888878 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -39.692 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -633.613646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.613646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.685015 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.001 local terms energy: -167.453422 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.823 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -618.415268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.415268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804515 (E_RNA) where: Base-Base interactions energy: -457.714 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.731 local terms energy: -160.359188 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -609.074019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.624170 (E_RNA) where: Base-Base interactions energy: -453.578 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.045223 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -611.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.632435 (E_RNA) where: Base-Base interactions energy: -458.814 where: short stacking energy: -177.563 Base-Backbone interact. energy: -0.004 local terms energy: -152.814253 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -603.468072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809198 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.001 local terms energy: -154.840243 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.815 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: 166 Temperature: 1.150000 Total energy: -601.872303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127604 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.001 local terms energy: -155.474763 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -591.223383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533510 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.167 local terms energy: -150.275833 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -584.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959411 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.414 local terms energy: -140.094938 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -532.978034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588611 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -158.333 Base-Backbone interact. energy: 0.582 local terms energy: -117.326493 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -566.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347895 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.290 local terms energy: -133.050484 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -635.993123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.993123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.067754 (E_RNA) where: Base-Base interactions energy: -465.221 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.000 local terms energy: -170.846077 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -615.958997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.958997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.301336 (E_RNA) where: Base-Base interactions energy: -461.000 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.003 local terms energy: -155.298374 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.490 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: 167 Temperature: 1.000000 Total energy: -618.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312089 (E_RNA) where: Base-Base interactions energy: -459.175 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.136923 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.592 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -622.369016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.369016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.852037 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.006 local terms energy: -162.887768 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.924 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -606.931507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033558 (E_RNA) where: Base-Base interactions energy: -452.213 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.002 local terms energy: -154.819061 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -596.855252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324818 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -151.243745 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.663 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -591.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620678 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.959631 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -554.423906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796223 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -155.896 Base-Backbone interact. energy: 0.188 local terms energy: -143.855124 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -578.596881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883562 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.736 local terms energy: -131.898334 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -569.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375034 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.044 local terms energy: -133.491123 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.543 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -625.563784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.563784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.789374 (E_RNA) where: Base-Base interactions energy: -460.566 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.001 local terms energy: -165.222020 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.461 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -619.669004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.669004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016924 (E_RNA) where: Base-Base interactions energy: -464.019 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.041 local terms energy: -155.956760 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.798 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -615.252421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.252421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554955 (E_RNA) where: Base-Base interactions energy: -450.932 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.013 local terms energy: -164.609035 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.836 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -621.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807179 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.000 local terms energy: -164.697149 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -602.181777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329977 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.239 local terms energy: -152.519722 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -609.017149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.279170 (E_RNA) where: Base-Base interactions energy: -458.651 where: short stacking energy: -181.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.627200 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -562.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848256 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -154.510 Base-Backbone interact. energy: 2.637 local terms energy: -144.912946 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -41.180 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -593.700886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846061 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.160 local terms energy: -155.521158 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -565.694585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990001 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.010 local terms energy: -136.099623 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -565.221362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796299 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.413 local terms energy: -129.567790 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -629.430110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.430110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.597972 (E_RNA) where: Base-Base interactions energy: -461.713 where: short stacking energy: -179.727 Base-Backbone interact. energy: -0.003 local terms energy: -167.882518 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -628.722923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.857094 (E_RNA) where: Base-Base interactions energy: -460.855 where: short stacking energy: -178.553 Base-Backbone interact. energy: -0.009 local terms energy: -167.993302 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -616.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887871 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.000 local terms energy: -158.734719 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.471 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -611.870590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.870590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016418 (E_RNA) where: Base-Base interactions energy: -454.651 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.364433 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.698 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -603.064166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592786 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.253 local terms energy: -163.459810 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -596.508913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703450 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.252 local terms energy: -150.876739 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.491 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -551.631951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669281 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -161.532 Base-Backbone interact. energy: 1.003 local terms energy: -132.912916 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -590.650982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058730 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.730 local terms energy: -155.571694 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -568.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620422 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.004 local terms energy: -137.742169 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.567 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: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -562.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113975 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.164 local terms energy: -134.719305 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -633.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822385 (E_RNA) where: Base-Base interactions energy: -470.669 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.000 local terms energy: -163.153055 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -620.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.147140 (E_RNA) where: Base-Base interactions energy: -458.600 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.001 local terms energy: -162.546664 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -52.107 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -618.836594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.836594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.176784 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -181.885 Base-Backbone interact. energy: -0.422 local terms energy: -155.323138 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.902 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -615.166733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.166733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347188 (E_RNA) where: Base-Base interactions energy: -457.510 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.005 local terms energy: -157.832749 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -612.608605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865933 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.041 local terms energy: -155.396512 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -593.927955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131811 (E_RNA) where: Base-Base interactions energy: -447.160 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.287 local terms energy: -146.685043 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -592.794833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940393 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.002 local terms energy: -150.675391 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -547.105148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817661 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -154.041 Base-Backbone interact. energy: 0.605 local terms energy: -139.190774 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -562.766315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247695 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.168 local terms energy: -136.357482 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -44.389 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -557.324848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062796 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.122 local terms energy: -134.768275 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -626.180353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.180353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.341098 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.002 local terms energy: -170.980009 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -623.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.941765 (E_RNA) where: Base-Base interactions energy: -461.816 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.006 local terms energy: -162.119815 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -612.249747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418830 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.676474 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.701 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -604.659111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371656 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.003 local terms energy: -151.884974 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.420 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -607.016832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055963 (E_RNA) where: Base-Base interactions energy: -452.276 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.124 local terms energy: -154.656270 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -605.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262039 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.291 local terms energy: -161.424363 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -586.702846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319174 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.916607 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -561.036975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505707 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.001 local terms energy: -142.625948 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -544.347695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009103 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -161.887 Base-Backbone interact. energy: 1.878 local terms energy: -135.523788 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -564.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554071 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.025 local terms energy: -144.100120 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -636.901126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.901126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.224655 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.002 local terms energy: -172.606923 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -620.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.928946 (E_RNA) where: Base-Base interactions energy: -466.315 where: short stacking energy: -182.134 Base-Backbone interact. energy: -0.416 local terms energy: -154.197449 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -615.064906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.064906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.285353 (E_RNA) where: Base-Base interactions energy: -448.987 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -166.297367 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.031 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -607.854913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192934 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.212 local terms energy: -166.197507 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -602.313642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642497 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.003 local terms energy: -153.433386 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -591.333890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652428 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.279 local terms energy: -152.684212 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -597.713010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296186 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.157 local terms energy: -152.234471 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -585.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137806 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.001 local terms energy: -142.703417 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -575.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752889 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -152.950254 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -529.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460680 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -145.338 Base-Backbone interact. energy: 0.526 local terms energy: -122.022637 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -638.074534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.074534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.117859 (E_RNA) where: Base-Base interactions energy: -477.643 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.042 local terms energy: -160.433462 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -625.982035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.982035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.307003 (E_RNA) where: Base-Base interactions energy: -472.076 where: short stacking energy: -183.132 Base-Backbone interact. energy: -0.052 local terms energy: -154.179296 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.190 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -610.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197129 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.233 local terms energy: -160.762641 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.066 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -617.194237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.507183 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.018 local terms energy: -160.532312 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.198 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -593.544052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761526 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.894 local terms energy: -160.441646 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.017 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -598.979775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998741 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.000 local terms energy: -149.512357 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -592.393702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874260 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.002 local terms energy: -147.656678 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -46.667 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -579.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897475 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.335 local terms energy: -142.008523 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -572.185163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716145 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.044 local terms energy: -138.803571 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -50.280 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -522.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.393942 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.038 local terms energy: -119.904657 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -636.950537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.950537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.096487 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -184.720 Base-Backbone interact. energy: -0.649 local terms energy: -165.624180 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -623.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.043138 (E_RNA) where: Base-Base interactions energy: -465.936 where: short stacking energy: -185.097 Base-Backbone interact. energy: -0.000 local terms energy: -158.107163 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -612.947540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.249335 (E_RNA) where: Base-Base interactions energy: -453.631 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.157 local terms energy: -159.761667 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -608.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884198 (E_RNA) where: Base-Base interactions energy: -450.880 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.043 local terms energy: -157.961071 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -610.689329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.689329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869628 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.126 local terms energy: -161.877546 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -593.803939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351038 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.004 local terms energy: -145.049418 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.971 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -589.889183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116999 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.742208 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -578.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174153 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.002 local terms energy: -145.150953 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.834 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -574.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705985 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.300 local terms energy: -142.820249 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.453 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -515.470456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.470456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025470 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -147.727 Base-Backbone interact. energy: 2.405 local terms energy: -125.983928 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.555 (S_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: 175 Temperature: 0.900000 Total energy: -629.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.891841 (E_RNA) where: Base-Base interactions energy: -460.235 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.002 local terms energy: -169.655101 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -626.162275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.162275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261050 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.006 local terms energy: -164.743858 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.099 (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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -615.328023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.328023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.605291 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.634 local terms energy: -160.414144 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -610.610189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.610189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027628 (E_RNA) where: Base-Base interactions energy: -453.451 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.002 local terms energy: -157.574782 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.841 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -600.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207428 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -158.839341 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -598.390021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593832 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -160.959725 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -600.602050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269343 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -169.000855 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.664 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -587.614290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352725 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.290 local terms energy: -154.203119 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -571.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818248 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.000 local terms energy: -137.789653 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -525.603980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.603980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.064759 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.010 local terms energy: -114.953063 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -630.682259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.832775 (E_RNA) where: Base-Base interactions energy: -461.359 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.001 local terms energy: -169.473557 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -621.337962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.337962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.878549 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.502033 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.837 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -610.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000520 (E_RNA) where: Base-Base interactions energy: -453.525 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.000 local terms energy: -157.474895 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -612.208334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533568 (E_RNA) where: Base-Base interactions energy: -452.195 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.005 local terms energy: -160.332989 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.566 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -609.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.141115 (E_RNA) where: Base-Base interactions energy: -451.780 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.007 local terms energy: -158.353369 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -604.007190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482332 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -160.453878 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.268 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -585.813082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.813082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045154 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.042 local terms energy: -145.636380 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -589.453607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843166 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.004 local terms energy: -144.812231 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -578.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674161 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.211 local terms energy: -151.240073 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.591 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -505.315328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.666486 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.090 local terms energy: -127.843830 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -39.956 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -627.451426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.451426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.687453 (E_RNA) where: Base-Base interactions energy: -462.291 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.156 local terms energy: -165.240231 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.286 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -632.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.873865 (E_RNA) where: Base-Base interactions energy: -464.516 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.002 local terms energy: -168.355885 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.202 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -612.847671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847671 (E_RNA) where: Base-Base interactions energy: -459.368 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.000 local terms energy: -153.479510 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -619.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607732 (E_RNA) where: Base-Base interactions energy: -455.628 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.002 local terms energy: -163.977817 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.924 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -600.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745890 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.416 local terms energy: -157.043046 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -596.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739189 (E_RNA) where: Base-Base interactions energy: -447.207 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.177 local terms energy: -149.355015 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -49.044 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: 177 Temperature: 1.200000 Total energy: -597.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975041 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.006 local terms energy: -151.214538 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.967 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -578.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134463 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.125 local terms energy: -141.673000 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -565.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414147 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.081 local terms energy: -145.291267 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -505.297346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303885 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.025 local terms energy: -125.024763 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -624.731473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.731473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.857928 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.417730 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -628.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555262 (E_RNA) where: Base-Base interactions energy: -462.959 where: short stacking energy: -183.688 Base-Backbone interact. energy: -0.398 local terms energy: -165.198471 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -609.358693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585503 (E_RNA) where: Base-Base interactions energy: -451.032 where: short stacking energy: -179.064 Base-Backbone interact. energy: -0.221 local terms energy: -158.332841 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -616.714962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.714962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.930373 (E_RNA) where: Base-Base interactions energy: -457.870 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.002 local terms energy: -159.059003 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -608.565491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890523 (E_RNA) where: Base-Base interactions energy: -455.769 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.043 local terms energy: -153.077901 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -597.224151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.615153 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.001 local terms energy: -154.753790 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.966 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -591.294481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691430 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.004 local terms energy: -151.315522 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -47.067 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -568.832939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491812 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.014 local terms energy: -147.949114 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -46.910 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -570.801677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006430 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.004 local terms energy: -142.010428 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -528.300102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587870 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.004 local terms energy: -128.753685 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -626.223955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.223955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597606 (E_RNA) where: Base-Base interactions energy: -465.639 where: short stacking energy: -179.031 Base-Backbone interact. energy: -0.124 local terms energy: -160.834576 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.529 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -630.005017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.005017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.058936 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -178.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.382260 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -52.812 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -618.701048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.701048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.733926 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -175.055 Base-Backbone interact. energy: -0.001 local terms energy: -168.419784 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -617.550153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.884748 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.588 local terms energy: -167.487075 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -603.811469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032892 (E_RNA) where: Base-Base interactions energy: -453.834 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.006 local terms energy: -150.192473 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -599.513654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073390 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.004 local terms energy: -147.652610 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.990 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -597.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845348 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.003 local terms energy: -155.195065 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -579.445521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600050 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.044 local terms energy: -136.693089 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -50.561 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -563.806969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620701 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.009 local terms energy: -138.424134 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -48.167 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -520.267376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041398 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.190 local terms energy: -126.765152 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 2.774 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -627.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.844091 (E_RNA) where: Base-Base interactions energy: -469.432 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.411623 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -619.531253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.531253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.744427 (E_RNA) where: Base-Base interactions energy: -468.615 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.001 local terms energy: -151.128303 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.012 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -622.274394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.274394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531040 (E_RNA) where: Base-Base interactions energy: -457.907 where: short stacking energy: -179.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.623725 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.064 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -609.273001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.459035 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.279 local terms energy: -164.304154 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -601.799929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869188 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.002 local terms energy: -154.959966 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -598.548311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126418 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.000 local terms energy: -160.907626 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.762 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -589.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838049 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.000 local terms energy: -159.220041 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -573.455597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684760 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -130.965757 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -526.063673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.510633 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -151.078 Base-Backbone interact. energy: 1.357 local terms energy: -128.470492 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 2.447 (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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -581.811645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162617 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.006 local terms energy: -137.692475 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -635.155860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.155860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.641820 (E_RNA) where: Base-Base interactions energy: -468.501 where: short stacking energy: -185.107 Base-Backbone interact. energy: -0.005 local terms energy: -167.136370 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -52.273 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -622.864248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.864248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.181570 (E_RNA) where: Base-Base interactions energy: -461.235 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.279 local terms energy: -161.667121 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.277 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -615.058673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.058673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.675756 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.001 local terms energy: -164.552187 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.312 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -610.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173796 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.013 local terms energy: -163.098331 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.785 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -601.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737849 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.003 local terms energy: -150.951380 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -598.372703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919899 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.003 local terms energy: -152.295222 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.904 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -588.404641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611537 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.047 local terms energy: -145.654686 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -570.142691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598021 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.002 local terms energy: -147.540988 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.818 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -563.448577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926608 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.001 local terms energy: -138.711014 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -48.642 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -571.437582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542774 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.006 local terms energy: -147.599694 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.123415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.123415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.263880 (E_RNA) where: Base-Base interactions energy: -463.675 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.003 local terms energy: -153.585776 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -624.326288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.437856 (E_RNA) where: Base-Base interactions energy: -452.562 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.041 local terms energy: -171.834326 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.735 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -621.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.246428 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.004 local terms energy: -166.053649 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -608.430901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.645124 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.001 local terms energy: -155.276935 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.033 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -595.374608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734065 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -147.886716 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.370 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -591.992341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329087 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.036243 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -576.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138135 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.002 local terms energy: -140.591537 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.754 (S_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: 182 Temperature: 1.250000 Total energy: -591.392453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928380 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.002 local terms energy: -154.296154 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -574.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761205 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.238 local terms energy: -136.042055 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -46.620 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -568.783104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787804 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.000 local terms energy: -142.018964 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -46.929 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -623.729612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.729612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.893862 (E_RNA) where: Base-Base interactions energy: -452.022 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -171.870843 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.236 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -630.259074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.259074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.409966 (E_RNA) where: Base-Base interactions energy: -465.104 where: short stacking energy: -176.136 Base-Backbone interact. energy: -0.000 local terms energy: -165.305422 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.533 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: 183 Temperature: 1.000000 Total energy: -617.801187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.801187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.045175 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -161.035212 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -47.185 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -603.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218580 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.156 local terms energy: -159.802217 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.161 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -592.480032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712235 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -154.618229 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -589.778034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437886 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.008 local terms energy: -155.855312 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -588.412149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649432 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.157 local terms energy: -145.375057 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -578.944877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116636 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.003 local terms energy: -148.637653 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -562.395366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524496 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.532 local terms energy: -145.775211 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -558.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730002 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.001 local terms energy: -143.753169 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.267 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -629.287105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.287105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.933571 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -181.618 Base-Backbone interact. energy: -0.002 local terms energy: -160.640725 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -52.177 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -626.016541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.016541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.101409 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.157 local terms energy: -163.862165 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -617.227918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.227918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.449637 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.709004 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -609.048936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.274436 (E_RNA) where: Base-Base interactions energy: -458.972 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.302055 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -604.354324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803619 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.002 local terms energy: -155.361103 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -600.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.692414 (E_RNA) where: Base-Base interactions energy: -457.140 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.284 local terms energy: -143.268422 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -589.785753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037831 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.163 local terms energy: -147.441028 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -596.891251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182363 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.000 local terms energy: -164.562097 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -567.459891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311875 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.044 local terms energy: -133.153217 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -577.324464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894529 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.328 local terms energy: -144.164168 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -626.279372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.279372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.697811 (E_RNA) where: Base-Base interactions energy: -461.512 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.000 local terms energy: -165.185533 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -627.040380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.040380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.409691 (E_RNA) where: Base-Base interactions energy: -467.270 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.214 local terms energy: -159.925373 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.386 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -622.874079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.874079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.235169 (E_RNA) where: Base-Base interactions energy: -461.820 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.217 local terms energy: -161.198306 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.076 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -605.768511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152502 (E_RNA) where: Base-Base interactions energy: -455.157 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.002 local terms energy: -150.993850 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.666 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -598.165221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433824 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.063 local terms energy: -152.899098 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -590.497509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925540 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.406 local terms energy: -156.094332 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -585.710643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638588 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -171.372 Base-Backbone interact. energy: 1.227 local terms energy: -137.520273 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -48.669 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -572.191489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506645 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.215 local terms energy: -142.227722 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -567.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698339 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.003 local terms energy: -141.280950 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -560.959005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011073 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.762 local terms energy: -139.864653 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.500 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -625.623464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.623464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.870565 (E_RNA) where: Base-Base interactions energy: -459.552 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.004 local terms energy: -166.315054 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.252 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -625.345072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.345072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.409953 (E_RNA) where: Base-Base interactions energy: -466.594 where: short stacking energy: -179.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.815052 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -614.814278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.814278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013233 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.122 local terms energy: -159.508419 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.691 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -610.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.817087 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.001 local terms energy: -164.755216 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -603.408820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932227 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.004 local terms energy: -155.506779 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.288 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -604.677801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068772 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.577 local terms energy: -162.607774 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.284 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -583.467015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916019 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.208 local terms energy: -139.307585 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.010 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -577.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303658 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.293 local terms energy: -131.121625 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -577.799891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954329 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.372 local terms energy: -134.389428 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -544.779017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179116 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.593 local terms energy: -139.682873 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -621.329362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.406337 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.003 local terms energy: -156.138535 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -630.399343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.399343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.627010 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.000 local terms energy: -161.186063 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -615.385764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.385764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797329 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.041 local terms energy: -166.848919 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.944 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -607.757956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141991 (E_RNA) where: Base-Base interactions energy: -455.124 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.003 local terms energy: -153.015621 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.344 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -602.351347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662899 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.041 local terms energy: -160.108246 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.807 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -604.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290356 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.597525 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -587.870388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821337 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.042 local terms energy: -154.873868 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.951 (S_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: 187 Temperature: 1.250000 Total energy: -571.176583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817014 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.008 local terms energy: -146.511806 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -574.418548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695317 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.123 local terms energy: -141.681260 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -561.459377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129951 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.000 local terms energy: -137.800359 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.471 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -629.340422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.340422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.531510 (E_RNA) where: Base-Base interactions energy: -468.432 where: short stacking energy: -178.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.098853 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.275 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: 188 Temperature: 0.950000 Total energy: -619.975532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.975532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.125853 (E_RNA) where: Base-Base interactions energy: -462.462 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.291 local terms energy: -157.386337 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -613.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850989 (E_RNA) where: Base-Base interactions energy: -456.328 where: short stacking energy: -172.944 Base-Backbone interact. energy: 2.537 local terms energy: -160.060504 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -48.950 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -607.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998170 (E_RNA) where: Base-Base interactions energy: -454.021 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -154.060390 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -601.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123295 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.002 local terms energy: -154.991913 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -591.611134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815782 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.000 local terms energy: -149.461743 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -587.897034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348828 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.002 local terms energy: -148.778119 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.661 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -581.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721030 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.007 local terms energy: -142.495261 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -556.976469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683275 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -142.792134 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.103 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -561.837175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343946 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.003 local terms energy: -133.475298 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -632.629711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.849561 (E_RNA) where: Base-Base interactions energy: -461.925 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.289 local terms energy: -170.635606 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.781 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -628.247018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.247018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.420031 (E_RNA) where: Base-Base interactions energy: -465.356 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.281 local terms energy: -162.783297 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -614.055043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.459375 (E_RNA) where: Base-Base interactions energy: -454.887 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.052 local terms energy: -159.520262 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -609.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194770 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.047 local terms energy: -163.539321 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -601.255271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576860 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.478 local terms energy: -158.480738 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -582.515192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301367 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.632 local terms energy: -148.152015 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.866 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -585.725928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565558 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.001 local terms energy: -149.267241 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.840 (S_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: 189 Temperature: 1.250000 Total energy: -565.900710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.900710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251910 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.715 local terms energy: -138.955167 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -554.542619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740851 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -164.174 Base-Backbone interact. energy: 0.780 local terms energy: -121.324914 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -553.545330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813232 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.005 local terms energy: -125.867522 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -9.272 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -626.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.439976 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -181.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.180130 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.659 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -629.607648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.607648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.942985 (E_RNA) where: Base-Base interactions energy: -458.382 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.000 local terms energy: -171.680393 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -616.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937835 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.041 local terms energy: -161.815446 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.951 (S_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: 190 Temperature: 1.050000 Total energy: -612.099668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.099668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106479 (E_RNA) where: Base-Base interactions energy: -461.118 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.003 local terms energy: -150.985479 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -603.175434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.673958 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.003 local terms energy: -145.474624 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.499 (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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -592.674976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985963 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.214360 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -590.422356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651173 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -169.329 Base-Backbone interact. energy: -1.133 local terms energy: -154.560944 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -582.158240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576261 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.037 local terms energy: -143.201231 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -557.124206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299144 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.002 local terms energy: -133.151047 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -551.934730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308461 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -136.790693 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.797 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -626.302734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.302734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.494143 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -178.332 Base-Backbone interact. energy: -0.000 local terms energy: -162.417109 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.973 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -619.889681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.889681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143294 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.000 local terms energy: -163.960509 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.318 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: 191 Temperature: 1.000000 Total energy: -617.072046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.253306 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.960089 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -607.916029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322400 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.042 local terms energy: -160.710882 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -598.391914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507993 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.002 local terms energy: -160.690363 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.539 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -599.930337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987025 (E_RNA) where: Base-Base interactions energy: -455.506 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.412 local terms energy: -144.068891 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -586.165070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024534 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.045 local terms energy: -150.747400 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -574.854343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217406 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.002 local terms energy: -143.042822 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -572.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604338 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.006 local terms energy: -135.421156 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -558.736335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197598 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.004 local terms energy: -134.402136 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -633.538713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.538713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.739753 (E_RNA) where: Base-Base interactions energy: -462.744 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.002 local terms energy: -171.191842 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -627.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632569 (E_RNA) where: Base-Base interactions energy: -464.367 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.000 local terms energy: -163.265017 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.988 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -620.634233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.634233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.958222 (E_RNA) where: Base-Base interactions energy: -456.532 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.122 local terms energy: -164.591505 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -623.484879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.484879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.980608 (E_RNA) where: Base-Base interactions energy: -465.176 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.804015 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -600.397684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639571 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.000 local terms energy: -159.237392 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -604.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024646 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.041 local terms energy: -157.289254 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.993 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.028309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227360 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.001 local terms energy: -139.093269 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -564.951739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119675 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.067 local terms energy: -142.882747 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -572.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138041 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.013 local terms energy: -149.593219 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -561.067462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750922 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.010 local terms energy: -142.451909 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -625.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.035687 (E_RNA) where: Base-Base interactions energy: -459.223 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.006 local terms energy: -166.807150 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -626.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.688323 (E_RNA) where: Base-Base interactions energy: -459.604 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.041 local terms energy: -167.229792 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -614.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.760977 (E_RNA) where: Base-Base interactions energy: -458.237 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.000 local terms energy: -156.523239 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -613.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438025 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.000 local terms energy: -161.578927 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.145 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -606.570165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.570165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095557 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.332 local terms energy: -149.990213 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -595.823042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961291 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.297 local terms energy: -145.709320 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -586.377695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050116 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.002 local terms energy: -140.521680 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -573.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004220 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.802805 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -579.215846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505308 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.008 local terms energy: -141.246828 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -561.487953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.487953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737813 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.004 local terms energy: -137.660209 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -633.059743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.059743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.126404 (E_RNA) where: Base-Base interactions energy: -466.026 where: short stacking energy: -178.928 Base-Backbone interact. energy: -0.001 local terms energy: -167.099331 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -49.336 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: 194 Temperature: 0.950000 Total energy: -625.700344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.700344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.916322 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.000 local terms energy: -160.798101 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -615.778056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.778056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876323 (E_RNA) where: Base-Base interactions energy: -461.145 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.000 local terms energy: -154.731324 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -603.919916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280556 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.781604 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.507927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831118 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.167 local terms energy: -143.537210 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -48.936 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -594.854514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184713 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.669059 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.020 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -575.789803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131208 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.005 local terms energy: -141.595249 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -579.783918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.783918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005838 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.886 local terms energy: -149.437186 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -569.162971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792746 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.212 local terms energy: -135.946942 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -567.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066086 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.091 local terms energy: -136.242016 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -628.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.505612 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.003 local terms energy: -165.185532 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.310 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -626.824016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.824016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.953780 (E_RNA) where: Base-Base interactions energy: -459.750 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.000 local terms energy: -167.203668 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.082 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -615.329829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.329829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.551534 (E_RNA) where: Base-Base interactions energy: -459.234 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.008 local terms energy: -157.079643 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -597.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357004 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -149.489398 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -593.618220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983991 (E_RNA) where: Base-Base interactions energy: -447.516 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.239 local terms energy: -146.229121 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.213 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -606.034261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205985 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -181.663 Base-Backbone interact. energy: -0.001 local terms energy: -139.853477 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -50.495 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: 195 Temperature: 1.200000 Total energy: -572.183288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361004 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.044 local terms energy: -130.040420 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -581.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229821 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.211 local terms energy: -143.570823 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -589.463409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676343 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.002 local terms energy: -148.692308 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -566.691819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183545 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.001 local terms energy: -137.415744 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -630.225582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.225582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.361086 (E_RNA) where: Base-Base interactions energy: -472.090 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.270588 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.734 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -625.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.193971 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.000 local terms energy: -164.374558 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -48.446 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -626.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.459319 (E_RNA) where: Base-Base interactions energy: -458.627 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.000 local terms energy: -167.831805 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.626 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -609.818452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987512 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.000 local terms energy: -156.327068 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -601.739836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967028 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.005 local terms energy: -152.616516 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -590.364155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572082 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -147.405214 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -581.878775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259431 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.002 local terms energy: -144.182368 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -596.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299349 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.001 local terms energy: -139.671674 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.945 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -581.696749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760555 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.211 local terms energy: -144.056052 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -557.295646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562021 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -158.004 Base-Backbone interact. energy: 0.140 local terms energy: -134.612270 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -632.974535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.974535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.163107 (E_RNA) where: Base-Base interactions energy: -470.232 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.001 local terms energy: -162.930176 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.688 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -637.126367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.126367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322608 (E_RNA) where: Base-Base interactions energy: -466.508 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.000 local terms energy: -170.814063 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.622 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: 197 Temperature: 1.000000 Total energy: -624.303113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.303113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.683162 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.006 local terms energy: -165.794208 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -617.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.934810 (E_RNA) where: Base-Base interactions energy: -456.824 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.109793 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.774 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -599.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345069 (E_RNA) where: Base-Base interactions energy: -455.425 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.010 local terms energy: -143.909341 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.374 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -587.925471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313046 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.703 local terms energy: -148.389583 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -588.706952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922630 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.126 local terms energy: -148.883891 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -593.970034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208758 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.002 local terms energy: -147.435273 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -569.517918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163000 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.003 local terms energy: -136.621378 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -47.753 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -556.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401361 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -160.887 Base-Backbone interact. energy: 0.604 local terms energy: -138.748016 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -624.512257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.586310 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.000 local terms energy: -165.961733 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -622.767470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.767470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.480715 (E_RNA) where: Base-Base interactions energy: -453.970 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.000 local terms energy: -169.510475 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.914 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -625.860677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.951783 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.579 local terms energy: -161.238146 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -611.892203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.151511 (E_RNA) where: Base-Base interactions energy: -465.083 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.001 local terms energy: -147.068299 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -49.192 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -600.363216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689243 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.250 local terms energy: -166.105280 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -602.200979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382789 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.041 local terms energy: -155.893214 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -588.611293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933665 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.011 local terms energy: -152.259608 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -575.759083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311984 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.156 local terms energy: -147.311557 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -581.604258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191806 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.340 local terms energy: -153.482827 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.310 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -580.438673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550270 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.022 local terms energy: -150.266902 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -624.361077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.361077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.665308 (E_RNA) where: Base-Base interactions energy: -463.561 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.001 local terms energy: -161.540550 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -628.428381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.428381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.593358 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.240 local terms energy: -166.944151 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -612.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.726447 (E_RNA) where: Base-Base interactions energy: -452.797 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.043 local terms energy: -159.886281 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.515 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -609.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751233 (E_RNA) where: Base-Base interactions energy: -452.904 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.003 local terms energy: -156.844254 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -610.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425846 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.014 local terms energy: -166.016655 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -52.088 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -584.905075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981621 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.580 local terms energy: -146.493669 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -577.282807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504757 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.413 local terms energy: -151.296500 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.559 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -578.365943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699066 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.000 local terms energy: -147.686784 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -579.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151767 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.001 local terms energy: -142.579213 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -561.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888414 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.576 local terms energy: -137.491881 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -629.648144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.648144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.863553 (E_RNA) where: Base-Base interactions energy: -469.598 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.264695 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -618.320844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.320844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167270 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.181110 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.165 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -620.581889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.581889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.795990 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.041 local terms energy: -164.001951 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -611.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898124 (E_RNA) where: Base-Base interactions energy: -451.445 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.004 local terms energy: -160.448880 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.560 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -584.224064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368379 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.122 local terms energy: -145.878523 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -600.321230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745659 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.589 local terms energy: -174.006815 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -594.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087548 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.403 local terms energy: -157.962838 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.236 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -568.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573283 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.005 local terms energy: -135.151399 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.179 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -570.815515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209760 (E_RNA) where: Base-Base interactions energy: -430.369 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.003 local terms energy: -141.777803 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -553.568326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.441567 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.286 local terms energy: -119.533282 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -48.829 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -630.311137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.311137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.518450 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.001 local terms energy: -161.754381 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -625.347834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.347834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.571369 (E_RNA) where: Base-Base interactions energy: -464.717 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.000 local terms energy: -160.854189 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -614.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273981 (E_RNA) where: Base-Base interactions energy: -454.586 where: short stacking energy: -180.990 Base-Backbone interact. energy: -0.617 local terms energy: -160.071017 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -592.703062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847225 (E_RNA) where: Base-Base interactions energy: -449.638 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.290 local terms energy: -143.685846 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -600.577708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675230 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.291 local terms energy: -149.551219 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -601.354705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816732 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.002 local terms energy: -157.622430 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -578.190681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892119 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -168.204 Base-Backbone interact. energy: 1.028 local terms energy: -154.552931 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -573.078522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673814 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.005 local terms energy: -142.550697 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.587 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -566.432746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297454 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.005 local terms energy: -131.322910 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -45.134 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -562.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699120 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.310 local terms energy: -142.179454 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -633.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.490066 (E_RNA) where: Base-Base interactions energy: -463.280 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.000 local terms energy: -170.209226 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -631.092897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.092897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.351354 (E_RNA) where: Base-Base interactions energy: -460.500 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.000 local terms energy: -170.851077 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.217 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -605.734258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748148 (E_RNA) where: Base-Base interactions energy: -454.798 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.126792 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.014 (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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -609.172611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.172611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368631 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.244 local terms energy: -152.376443 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.034 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -605.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261964 (E_RNA) where: Base-Base interactions energy: -450.824 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.002 local terms energy: -155.436006 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -596.305304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636244 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.670 local terms energy: -153.999532 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -589.384777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690705 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.001 local terms energy: -143.227857 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -571.195027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814850 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.144 local terms energy: -150.530243 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -581.554975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145170 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.435 local terms energy: -151.471856 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.290 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -558.358425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476780 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -167.964 Base-Backbone interact. energy: 0.498 local terms energy: -117.794360 where: bonds (distance) C4'-P energy: -3.503 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -631.114610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.114610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.375484 (E_RNA) where: Base-Base interactions energy: -461.300 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.331 local terms energy: -169.744658 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.588 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -626.227752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.227752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.383365 (E_RNA) where: Base-Base interactions energy: -466.975 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.289 local terms energy: -159.119514 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -624.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.386596 (E_RNA) where: Base-Base interactions energy: -467.096 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.000 local terms energy: -160.224887 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -603.129163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248398 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.003 local terms energy: -154.729739 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.457 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.161544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477539 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.002 local terms energy: -146.608335 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.245 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -597.314977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687625 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.001 local terms energy: -155.686810 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.675 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -589.489941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737731 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.000 local terms energy: -151.181463 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -595.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288937 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.633 local terms energy: -154.326419 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.287 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -570.675017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088913 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.015 local terms energy: -123.716521 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -556.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254292 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.177 local terms energy: -128.563555 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -631.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.587898 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.001 local terms energy: -169.601589 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.979 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -622.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.095818 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.044 local terms energy: -164.978953 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.917 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -614.936301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.936301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.061646 (E_RNA) where: Base-Base interactions energy: -455.189 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.871213 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -604.382759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.382759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547022 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.100 local terms energy: -158.112056 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.465 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -617.917014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.019195 (E_RNA) where: Base-Base interactions energy: -457.372 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.042 local terms energy: -160.873077 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -591.068199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923637 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.004 local terms energy: -150.062279 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.149 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -597.449598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717023 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.002 local terms energy: -154.859874 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -580.838931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417299 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -173.817 Base-Backbone interact. energy: 2.019 local terms energy: -146.436382 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -567.413280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227875 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -139.594581 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.578 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -582.646151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820044 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.002 local terms energy: -137.911123 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -637.446396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.446396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602024 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -179.009 Base-Backbone interact. energy: -0.000 local terms energy: -174.589422 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -624.659524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.659524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.767891 (E_RNA) where: Base-Base interactions energy: -461.785 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.289 local terms energy: -162.694063 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -615.966472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.365473 (E_RNA) where: Base-Base interactions energy: -457.573 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.077 local terms energy: -158.715040 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -53.348 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -610.807739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.807739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.304783 (E_RNA) where: Base-Base interactions energy: -452.197 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.002 local terms energy: -159.384439 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.460245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625451 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.372390 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -596.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828199 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -150.804238 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -585.648814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051185 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.002 local terms energy: -142.543781 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -578.696646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969771 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -140.168452 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -567.190262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537224 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.042 local terms energy: -142.522973 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -537.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634398 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.281 local terms energy: -136.915427 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -633.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.788076 (E_RNA) where: Base-Base interactions energy: -465.442 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.123 local terms energy: -168.222735 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -629.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.639772 (E_RNA) where: Base-Base interactions energy: -465.309 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.282 local terms energy: -164.048250 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.471 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -614.435132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717848 (E_RNA) where: Base-Base interactions energy: -469.795 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.042 local terms energy: -144.880440 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -47.952 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -602.777567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087725 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.283 local terms energy: -152.537682 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.766 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -602.039719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182357 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.247 local terms energy: -156.883911 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.893 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -588.365831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876536 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.001 local terms energy: -150.039942 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -575.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685395 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.003 local terms energy: -147.349998 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -579.280410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420701 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.003 local terms energy: -147.343650 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -578.204561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467709 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.003 local terms energy: -137.827841 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -559.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127778 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.002 local terms energy: -145.003850 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -635.644245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.833782 (E_RNA) where: Base-Base interactions energy: -462.982 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.042 local terms energy: -172.810211 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.483 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -632.081242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.081242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475589 (E_RNA) where: Base-Base interactions energy: -467.686 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.001 local terms energy: -164.788315 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.575 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -608.394213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635170 (E_RNA) where: Base-Base interactions energy: -460.938 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.000 local terms energy: -147.696781 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.058 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -607.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756008 (E_RNA) where: Base-Base interactions energy: -450.535 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.218616 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -594.369293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870687 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.044 local terms energy: -151.970065 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.302 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -591.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100566 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.161 local terms energy: -143.797909 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -589.526529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795907 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.616 local terms energy: -153.426988 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -579.136858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394756 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.446 local terms energy: -145.703434 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -570.993018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507043 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.161 local terms energy: -146.456342 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -568.166971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851498 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.042 local terms energy: -130.931688 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -632.418026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.418026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.818387 (E_RNA) where: Base-Base interactions energy: -463.667 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.123 local terms energy: -169.028548 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.603 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -624.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.637047 (E_RNA) where: Base-Base interactions energy: -459.580 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.000 local terms energy: -165.056525 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.230 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -616.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151929 (E_RNA) where: Base-Base interactions energy: -467.554 where: short stacking energy: -176.641 Base-Backbone interact. energy: -0.197 local terms energy: -149.122217 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -605.722287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831524 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.289 local terms energy: -159.021343 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.597 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -597.909117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252414 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -169.685 Base-Backbone interact. energy: 1.516 local terms energy: -154.055059 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -596.248213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746045 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.124 local terms energy: -146.827205 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.574 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -586.540332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706749 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.003 local terms energy: -155.338397 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -586.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768695 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.002 local terms energy: -155.588356 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -590.101766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603692 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.001 local terms energy: -142.145426 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -575.655336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166925 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -144.338329 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.669 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -632.434668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.434668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.832317 (E_RNA) where: Base-Base interactions energy: -458.797 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.001 local terms energy: -174.034309 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.174 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: 209 Temperature: 0.950000 Total energy: -614.027917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182809 (E_RNA) where: Base-Base interactions energy: -458.614 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.011 local terms energy: -155.558370 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.272 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: 209 Temperature: 1.000000 Total energy: -612.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368524 (E_RNA) where: Base-Base interactions energy: -454.857 where: short stacking energy: -175.334 Base-Backbone interact. energy: -0.002 local terms energy: -158.043444 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -616.928875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.097033 (E_RNA) where: Base-Base interactions energy: -461.400 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.045 local terms energy: -155.652265 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -602.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597847 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.004 local terms energy: -150.262430 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -591.055755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414068 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -146.944482 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.642 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -583.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527060 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.581 local terms energy: -144.236096 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -578.967394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625703 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.044 local terms energy: -143.224790 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -579.244023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010608 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.335696 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -571.179491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159986 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.002 local terms energy: -139.726159 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -48.621 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -627.446060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.446060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.479046 (E_RNA) where: Base-Base interactions energy: -466.814 where: short stacking energy: -178.723 Base-Backbone interact. energy: 0.711 local terms energy: -161.375278 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -627.985560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.985560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.170174 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -178.795 Base-Backbone interact. energy: -0.001 local terms energy: -164.050649 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -616.829954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.829954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007004 (E_RNA) where: Base-Base interactions energy: -453.829 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.173 local terms energy: -163.005319 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.984 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -610.577557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658796 (E_RNA) where: Base-Base interactions energy: -460.208 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.000 local terms energy: -150.450320 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -609.443192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832892 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.003 local terms energy: -152.270054 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.149 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -593.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833494 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.701187 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -587.867025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188106 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.587 local terms energy: -144.488370 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -586.870839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360871 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.002 local terms energy: -144.040884 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.080 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -562.949023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477206 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.053 local terms energy: -142.245740 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -558.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385525 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.010 local terms energy: -150.740757 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -623.828059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.929427 (E_RNA) where: Base-Base interactions energy: -459.443 where: short stacking energy: -178.859 Base-Backbone interact. energy: -0.002 local terms energy: -164.484600 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.722 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -615.420883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.873599 (E_RNA) where: Base-Base interactions energy: -455.412 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.575609 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.453 (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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -610.778318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065763 (E_RNA) where: Base-Base interactions energy: -453.838 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.000 local terms energy: -157.227824 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -608.455306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767218 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.002 local terms energy: -149.503214 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.036 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -605.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958887 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.041 local terms energy: -161.961750 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -582.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003666 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.002 local terms energy: -141.571556 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -585.555041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233606 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.001 local terms energy: -141.602333 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.758 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -572.161666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598908 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.002 local terms energy: -149.425378 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.002 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -578.049442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512200 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.003 local terms energy: -144.014560 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -572.969355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356347 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -136.537932 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -48.478 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -624.215744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.215744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.565197 (E_RNA) where: Base-Base interactions energy: -455.735 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.041 local terms energy: -168.930539 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.349 (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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -623.622672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.622672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.685150 (E_RNA) where: Base-Base interactions energy: -459.095 where: short stacking energy: -177.818 Base-Backbone interact. energy: -0.001 local terms energy: -164.589629 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -615.932187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.264023 (E_RNA) where: Base-Base interactions energy: -452.945 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.157 local terms energy: -163.162036 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.951 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -606.898174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395244 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.041 local terms energy: -155.976781 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.740 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -594.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543376 (E_RNA) where: Base-Base interactions energy: -456.050 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.123 local terms energy: -138.370667 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -596.438864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678154 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.001 local terms energy: -152.827830 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -583.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326654 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.123 local terms energy: -143.945629 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -582.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304995 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.003 local terms energy: -136.341317 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -585.923258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233109 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.042 local terms energy: -148.576854 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -563.819797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493998 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -135.769121 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -44.253 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -627.218506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.455369 (E_RNA) where: Base-Base interactions energy: -462.310 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.001 local terms energy: -165.999347 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -615.962330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.962330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017498 (E_RNA) where: Base-Base interactions energy: -458.743 where: short stacking energy: -177.784 Base-Backbone interact. energy: -0.017 local terms energy: -157.256850 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -608.731198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.731198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063632 (E_RNA) where: Base-Base interactions energy: -455.786 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.276633 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -48.923 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -600.482170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823590 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.001 local terms energy: -159.625753 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -49.326 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -590.111173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458807 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.282 local terms energy: -145.911564 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.722 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -592.215385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410553 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.331 local terms energy: -158.066167 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.984 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: 213 Temperature: 1.200000 Total energy: -598.024946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286386 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.239 local terms energy: -159.511757 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -583.989285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093205 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.005 local terms energy: -147.961578 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -573.122618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158848 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.020 local terms energy: -132.742831 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -568.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094195 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.000 local terms energy: -144.925209 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -631.955494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.955494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.403182 (E_RNA) where: Base-Base interactions energy: -468.079 where: short stacking energy: -186.729 Base-Backbone interact. energy: -0.005 local terms energy: -164.318838 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -51.811 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -619.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.615072 (E_RNA) where: Base-Base interactions energy: -463.862 where: short stacking energy: -180.496 Base-Backbone interact. energy: -0.003 local terms energy: -156.890770 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -616.183824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329800 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.001 local terms energy: -168.745625 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -618.560764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.560764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.706386 (E_RNA) where: Base-Base interactions energy: -460.354 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.241 local terms energy: -158.111056 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -51.093 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -598.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789006 (E_RNA) where: Base-Base interactions energy: -448.729 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.041 local terms energy: -150.018384 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -596.298461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584882 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.001 local terms energy: -149.189830 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.701 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: 214 Temperature: 1.200000 Total energy: -587.097634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350130 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.000 local terms energy: -148.944817 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -582.697533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212553 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.212 local terms energy: -150.674409 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -567.918909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393251 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.001 local terms energy: -133.884173 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -46.970 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -566.706962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255149 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -161.261 Base-Backbone interact. energy: 0.201 local terms energy: -138.463429 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -627.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.631501 (E_RNA) where: Base-Base interactions energy: -463.445 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.185293 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.960 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: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -615.789058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.806879 (E_RNA) where: Base-Base interactions energy: -462.164 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.001 local terms energy: -154.068919 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -615.630226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777400 (E_RNA) where: Base-Base interactions energy: -451.850 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.000 local terms energy: -164.542549 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -609.484552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754305 (E_RNA) where: Base-Base interactions energy: -453.289 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.002 local terms energy: -156.463662 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -601.418653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507739 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.104211 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.171 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -590.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244411 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.578 local terms energy: -146.496025 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -48.991 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: 215 Temperature: 1.200000 Total energy: -583.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990688 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.041 local terms energy: -152.138842 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -560.553150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240994 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.042 local terms energy: -129.747678 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -578.019528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610287 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.313 local terms energy: -149.675943 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.814 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -578.391436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869165 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.003 local terms energy: -150.408725 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -624.987389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.987389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.140822 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.239 local terms energy: -163.737004 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -617.682910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.682910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.866891 (E_RNA) where: Base-Base interactions energy: -463.780 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.042 local terms energy: -154.044493 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.236 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -604.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636608 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.076 local terms energy: -146.011305 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.732 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -603.314604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554072 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.006 local terms energy: -154.158285 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.900 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -616.077362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.077362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.378949 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.003 local terms energy: -166.858198 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -594.258054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061238 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.156 local terms energy: -155.693607 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -603.029294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329431 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.000 local terms energy: -154.672582 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -568.661799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176518 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.157 local terms energy: -139.437643 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -44.745 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -576.262153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425518 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.414 local terms energy: -147.487689 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -568.470046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793951 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -164.891 Base-Backbone interact. energy: 0.104 local terms energy: -145.646330 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -621.244776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.244776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.412980 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.626 local terms energy: -157.980020 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -620.301242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.301242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.587842 (E_RNA) where: Base-Base interactions energy: -459.889 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.698300 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.780 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -606.215608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.215608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412311 (E_RNA) where: Base-Base interactions energy: -453.938 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.002 local terms energy: -152.563218 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -611.716148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924960 (E_RNA) where: Base-Base interactions energy: -454.978 where: short stacking energy: -173.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.945771 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -601.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953407 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.006 local terms energy: -161.331735 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -598.975627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449559 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.004 local terms energy: -153.638701 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -585.855749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.855749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209911 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.333 local terms energy: -147.618963 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -50.034 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -590.386267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616135 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -174.864 Base-Backbone interact. energy: 2.283 local terms energy: -143.692082 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -567.623692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408420 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.130 local terms energy: -135.702995 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -44.523 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -556.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473323 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.171 local terms energy: -127.028827 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -48.505 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -622.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.210406 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -178.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.357692 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.413 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -625.471644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.471644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.702731 (E_RNA) where: Base-Base interactions energy: -460.000 where: short stacking energy: -181.244 Base-Backbone interact. energy: -0.005 local terms energy: -165.697975 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -48.359 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -617.985295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268060 (E_RNA) where: Base-Base interactions energy: -461.556 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.000 local terms energy: -156.711974 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -611.086162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.162158 (E_RNA) where: Base-Base interactions energy: -456.881 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.000 local terms energy: -154.281162 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -602.220371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494780 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.583 local terms energy: -153.998069 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -603.467961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781279 (E_RNA) where: Base-Base interactions energy: -453.180 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.000 local terms energy: -150.600649 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -50.388 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -597.978639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243481 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.007 local terms energy: -159.848635 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -584.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337772 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.166 local terms energy: -146.911761 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -574.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657919 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.046 local terms energy: -147.013194 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.654 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -560.774008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949035 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.489 local terms energy: -140.679240 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -632.867133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.867133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.191657 (E_RNA) where: Base-Base interactions energy: -461.743 where: short stacking energy: -182.438 Base-Backbone interact. energy: -0.577 local terms energy: -170.871745 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -624.609831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.609831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.674893 (E_RNA) where: Base-Base interactions energy: -457.119 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.554947 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -613.353710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.353710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.815384 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.043 local terms energy: -160.864998 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.187 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -618.231079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.426862 (E_RNA) where: Base-Base interactions energy: -459.371 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.508221 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -603.118423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247150 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -161.308415 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -590.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608202 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.156 local terms energy: -152.502810 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -590.965262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088016 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.002 local terms energy: -163.001476 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -580.262029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699887 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.616 local terms energy: -147.107830 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -48.187 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -567.106480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594178 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.042 local terms energy: -138.244400 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.907 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -564.819897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423196 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.007 local terms energy: -133.010855 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -48.339 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -625.857384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.857384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.911766 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.125837 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -622.198577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.198577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.592144 (E_RNA) where: Base-Base interactions energy: -459.633 where: short stacking energy: -177.952 Base-Backbone interact. energy: -0.044 local terms energy: -163.250050 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -624.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.913052 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.004 local terms energy: -170.815990 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -606.527273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.527273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648271 (E_RNA) where: Base-Base interactions energy: -456.885 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.044 local terms energy: -149.719252 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -599.100897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.100897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674398 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.003 local terms energy: -152.875682 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -593.456128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625919 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.216 local terms energy: -154.148188 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -589.160876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517255 (E_RNA) where: Base-Base interactions energy: -450.527 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.552 local terms energy: -138.438303 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -48.071 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -581.685144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324326 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.192 local terms energy: -149.760964 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.180 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -560.043793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396982 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -137.095534 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -563.956303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583900 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.425 local terms energy: -139.858712 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -48.642 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -632.882659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.882659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.165923 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.003 local terms energy: -166.849278 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.701 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -623.949295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.949295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318834 (E_RNA) where: Base-Base interactions energy: -459.332 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.003 local terms energy: -168.822934 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -620.932306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.932306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.283727 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.155244 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -603.013024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203940 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.281 local terms energy: -156.176334 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -599.478198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919713 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.282 local terms energy: -147.022498 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -585.111268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359371 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.006 local terms energy: -146.514586 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -596.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786518 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -148.629340 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -592.058330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649344 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.197 local terms energy: -147.626707 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -51.214 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -582.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337227 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.134 local terms energy: -148.541324 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.064 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -563.281853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478034 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.004 local terms energy: -139.377731 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.221 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -635.945285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.945285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.107230 (E_RNA) where: Base-Base interactions energy: -467.132 where: short stacking energy: -174.926 Base-Backbone interact. energy: -0.001 local terms energy: -168.974873 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -620.791230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.791230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.930315 (E_RNA) where: Base-Base interactions energy: -467.725 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.013 local terms energy: -153.192648 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -612.206371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710068 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.007 local terms energy: -165.232593 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -611.506960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.684888 (E_RNA) where: Base-Base interactions energy: -458.751 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.000 local terms energy: -152.997723 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -590.145486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452007 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.055 local terms energy: -145.932918 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.680 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -582.078720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390950 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.128 local terms energy: -147.597861 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -598.104902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302373 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.008 local terms energy: -152.003496 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -589.132714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667123 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.133 local terms energy: -147.534919 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.217 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -577.577466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045209 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.199 local terms energy: -150.962093 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -559.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496111 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.001 local terms energy: -131.974506 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -45.843 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -632.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.698633 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -184.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.688961 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -623.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.557877 (E_RNA) where: Base-Base interactions energy: -467.507 where: short stacking energy: -179.039 Base-Backbone interact. energy: -0.005 local terms energy: -159.131975 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -618.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.703577 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -180.584 Base-Backbone interact. energy: -0.041 local terms energy: -156.427943 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -607.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708583 (E_RNA) where: Base-Base interactions energy: -458.312 where: short stacking energy: -179.377 Base-Backbone interact. energy: -0.001 local terms energy: -150.748821 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272952 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.053 local terms energy: -144.358921 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.880137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965646 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.006 local terms energy: -138.680348 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -590.007279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456957 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.006 local terms energy: -142.876638 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -584.454163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673097 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.004 local terms energy: -142.889311 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -559.734355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790965 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.212 local terms energy: -136.787885 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -574.509408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149523 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.004 local terms energy: -143.750669 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -627.231288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.231288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.477364 (E_RNA) where: Base-Base interactions energy: -465.498 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.042 local terms energy: -162.529126 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -628.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.595681 (E_RNA) where: Base-Base interactions energy: -466.810 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.000 local terms energy: -162.785495 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.834 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -612.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.171633 (E_RNA) where: Base-Base interactions energy: -459.225 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.000 local terms energy: -152.945942 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -616.105392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503816 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.498468 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -595.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458872 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.004 local terms energy: -158.214402 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.470 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -584.544575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711288 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.009 local terms energy: -151.681245 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -600.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645225 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.005 local terms energy: -151.981326 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -569.378341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675984 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.103 local terms energy: -137.159478 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.070 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -576.478527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931345 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.280 local terms energy: -148.005739 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -571.157394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694328 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.002 local terms energy: -144.257642 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -631.885439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.885439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076884 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.000 local terms energy: -170.591954 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -625.642453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.642453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.801514 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.001 local terms energy: -165.422495 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -613.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136615 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.002 local terms energy: -163.940987 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -605.087042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125387 (E_RNA) where: Base-Base interactions energy: -457.898 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.001 local terms energy: -147.226501 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -604.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547203 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.004 local terms energy: -153.812172 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.300 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -584.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442334 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -134.277368 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -580.725018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223328 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.036 local terms energy: -151.677900 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -579.555874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883703 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.133 local terms energy: -141.828389 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -576.969868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962300 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.003 local terms energy: -147.574214 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.460 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -562.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360412 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -130.592106 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -635.473228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.473228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587083 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.005 local terms energy: -162.509226 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -613.128388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389615 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.004 local terms energy: -163.282985 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -609.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922269 (E_RNA) where: Base-Base interactions energy: -449.167 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.167 local terms energy: -160.588547 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -597.356202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.658569 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.576 local terms energy: -150.889152 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -611.271081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.271081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912861 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.001 local terms energy: -163.354868 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.033 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -591.856368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125125 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.002 local terms energy: -147.491729 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.872 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -586.321429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567654 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.604 local terms energy: -148.481795 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -581.839581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554806 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.046 local terms energy: -140.702718 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -575.519440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910231 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.003 local terms energy: -143.102936 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -560.454503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.015073 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.007 local terms energy: -142.015550 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -624.773550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.773550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181061 (E_RNA) where: Base-Base interactions energy: -458.441 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.278 local terms energy: -166.462091 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.132 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -613.224905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414654 (E_RNA) where: Base-Base interactions energy: -450.868 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.126 local terms energy: -163.572923 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -611.361642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.705435 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.123 local terms energy: -162.347059 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.690 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -608.986633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239435 (E_RNA) where: Base-Base interactions energy: -449.531 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.920 local terms energy: -159.096148 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -607.136963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510023 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.414 local terms energy: -163.065897 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.090 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -596.408521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601144 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.005 local terms energy: -153.621156 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -583.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927450 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.024 local terms energy: -151.808700 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -587.032587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553007 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.002 local terms energy: -157.302614 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -560.763216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.097501 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.000 local terms energy: -148.798030 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -568.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850540 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -135.290454 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -618.922380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.922380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.144328 (E_RNA) where: Base-Base interactions energy: -461.719 where: short stacking energy: -177.882 Base-Backbone interact. energy: 2.120 local terms energy: -159.545369 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.566 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -623.820893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.820893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010564 (E_RNA) where: Base-Base interactions energy: -464.056 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.578 local terms energy: -159.377023 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.312 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -620.416600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.416600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.637327 (E_RNA) where: Base-Base interactions energy: -461.313 where: short stacking energy: -176.976 Base-Backbone interact. energy: -0.006 local terms energy: -159.318333 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.403 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -607.209005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467150 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.141231 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.209 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -609.740363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875178 (E_RNA) where: Base-Base interactions energy: -449.349 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.179 local terms energy: -160.346718 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -601.856391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085861 (E_RNA) where: Base-Base interactions energy: -450.251 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.001 local terms energy: -151.834214 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -588.767331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150019 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -153.050496 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -52.396 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -576.410839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980138 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -165.005 Base-Backbone interact. energy: 2.317 local terms energy: -147.879477 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -564.946864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102102 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.009 local terms energy: -135.477470 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -560.701660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128304 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.005 local terms energy: -137.092576 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.394 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.345590 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.001 local terms energy: -161.821776 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.301 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -633.442398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.442398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.518179 (E_RNA) where: Base-Base interactions energy: -464.964 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.156 local terms energy: -168.478981 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.076 (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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -621.669321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.669321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915942 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -177.209 Base-Backbone interact. energy: -0.001 local terms energy: -161.831740 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -600.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617597 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.183868 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -602.415993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527470 (E_RNA) where: Base-Base interactions energy: -457.879 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.652 local terms energy: -143.996625 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -596.158634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381583 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.012 local terms energy: -153.409247 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -584.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857742 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.691 local terms energy: -147.893974 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.439 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -574.965134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082866 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.621 local terms energy: -129.033704 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -562.758869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076341 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.494 local terms energy: -132.005514 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -552.731561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923552 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.338 local terms energy: -130.689271 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -626.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.258246 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.004 local terms energy: -170.879408 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -610.256460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514225 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.003 local terms energy: -169.402817 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.258 (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: 230 Temperature: 1.000000 Total energy: -597.109378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729230 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.009 local terms energy: -157.424312 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -607.231382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492980 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.000 local terms energy: -156.246431 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -591.445528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576979 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.208 local terms energy: -147.573805 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -594.666915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335227 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.128 local terms energy: -154.438156 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -593.956481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273525 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.123 local terms energy: -146.935940 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -48.090 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -573.397017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342514 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.127 local terms energy: -145.306860 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -557.181502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948184 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.179 local terms energy: -128.907470 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -546.036379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555343 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.005 local terms energy: -123.667558 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -44.403 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -629.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.377899 (E_RNA) where: Base-Base interactions energy: -466.134 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.290 local terms energy: -162.953900 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.142 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -612.419235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862457 (E_RNA) where: Base-Base interactions energy: -459.090 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.002 local terms energy: -153.770751 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.931 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -622.407477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.407477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531322 (E_RNA) where: Base-Base interactions energy: -458.121 where: short stacking energy: -175.512 Base-Backbone interact. energy: -0.044 local terms energy: -164.723695 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -622.891938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.891938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.955059 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.000 local terms energy: -162.913032 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -607.607638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966534 (E_RNA) where: Base-Base interactions energy: -447.180 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.000 local terms energy: -160.785835 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.597 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -592.527426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087164 (E_RNA) where: Base-Base interactions energy: -448.791 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.078 local terms energy: -144.218874 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.419 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -593.516544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843752 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.125 local terms energy: -150.130244 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -577.474744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799098 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.250 local terms energy: -139.812859 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -568.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050258 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.223 local terms energy: -143.756773 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -549.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467826 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.112 local terms energy: -132.750223 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -44.207 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -620.508358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.508358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.671232 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.190667 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.856 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: 232 Temperature: 0.950000 Total energy: -613.834633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.834633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201176 (E_RNA) where: Base-Base interactions energy: -454.587 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.002 local terms energy: -159.800939 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -620.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.643596 (E_RNA) where: Base-Base interactions energy: -455.734 where: short stacking energy: -178.497 Base-Backbone interact. energy: -0.417 local terms energy: -164.492042 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -606.345421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787578 (E_RNA) where: Base-Base interactions energy: -453.660 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.575 local terms energy: -153.392179 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -599.665768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828735 (E_RNA) where: Base-Base interactions energy: -452.893 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.239 local terms energy: -146.696894 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -593.610765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154853 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.021 local terms energy: -149.961039 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.750 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -583.953703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.979367 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.002 local terms energy: -142.101056 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -570.424554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644884 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.439 local terms energy: -142.492577 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -564.908253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905395 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.010 local terms energy: -143.938278 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.453 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -550.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605080 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.049 local terms energy: -138.254981 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -623.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.902621 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.575 local terms energy: -162.347113 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -620.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.002423 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.032 local terms energy: -165.312718 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.522 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -614.217263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.217263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.390801 (E_RNA) where: Base-Base interactions energy: -454.070 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.130 local terms energy: -160.590374 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -603.495043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.495043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619086 (E_RNA) where: Base-Base interactions energy: -451.729 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.291 local terms energy: -151.598800 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -602.809154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890458 (E_RNA) where: Base-Base interactions energy: -453.107 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.106878 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -588.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631911 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.002 local terms energy: -144.242680 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -584.360929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550288 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.864 local terms energy: -154.440565 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -584.458007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.090017 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.126 local terms energy: -153.338414 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.625 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -563.964483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435712 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.003 local terms energy: -130.559391 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -560.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667978 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.060 local terms energy: -137.398808 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -621.345922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.345922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465663 (E_RNA) where: Base-Base interactions energy: -458.179 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.002 local terms energy: -163.284004 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.093 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: 234 Temperature: 0.950000 Total energy: -624.096125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.096125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.262290 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.011 local terms energy: -161.906662 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.983 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -613.091643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.395699 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.016 local terms energy: -159.097600 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.157 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -614.272572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.338064 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.003 local terms energy: -163.015229 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -602.636582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815917 (E_RNA) where: Base-Base interactions energy: -450.558 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.002 local terms energy: -152.375524 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -592.162667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333441 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.167 local terms energy: -146.394226 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -586.965407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158340 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -178.225 Base-Backbone interact. energy: -0.008 local terms energy: -133.996292 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -576.164134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013757 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.005 local terms energy: -152.635406 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -580.852442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510900 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.007 local terms energy: -154.076362 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.931 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -547.403226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067697 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -139.390144 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.288 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -619.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.282821 (E_RNA) where: Base-Base interactions energy: -459.715 where: short stacking energy: -178.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.566659 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.384 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -621.791434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.791434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.381074 (E_RNA) where: Base-Base interactions energy: -459.808 where: short stacking energy: -181.175 Base-Backbone interact. energy: -0.002 local terms energy: -162.571484 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.617 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -620.152548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.152548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532269 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.041 local terms energy: -160.773546 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.380 (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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -618.138471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.138471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.151532 (E_RNA) where: Base-Base interactions energy: -455.918 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.074 local terms energy: -162.379406 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -606.019205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186329 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.125 local terms energy: -157.056841 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -593.666825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861169 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.004 local terms energy: -152.377514 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -584.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933860 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.006 local terms energy: -146.029647 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.457 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: 235 Temperature: 1.250000 Total energy: -583.784048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485573 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.123 local terms energy: -155.559385 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -578.800502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088394 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -170.533 Base-Backbone interact. energy: 0.029 local terms energy: -137.858089 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -534.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371913 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.003 local terms energy: -131.453045 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -635.439577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.439577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.643237 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -180.062 Base-Backbone interact. energy: -0.050 local terms energy: -166.904693 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.930 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -621.309026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.309026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.345180 (E_RNA) where: Base-Base interactions energy: -461.826 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.516647 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -616.914875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.584760 (E_RNA) where: Base-Base interactions energy: -453.479 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.158 local terms energy: -163.948525 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.791 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -614.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.862106 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.000 local terms energy: -161.564581 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -602.155153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720153 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.021 local terms energy: -149.740376 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -598.402124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994568 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.280 local terms energy: -152.676212 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -585.579064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704727 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.212 local terms energy: -139.157701 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -580.932352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179314 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.018 local terms energy: -142.209938 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -575.721935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979046 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.421 local terms energy: -132.477499 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -538.272508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.272508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.884479 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.009 local terms energy: -120.902070 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -629.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913222 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.548 local terms energy: -173.419636 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -52.280 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -627.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.868309 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -180.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.412401 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.348 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -621.802301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.802301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.030294 (E_RNA) where: Base-Base interactions energy: -461.929 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.124 local terms energy: -159.976957 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.068 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -611.085710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197366 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.002 local terms energy: -158.796201 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -599.445899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.926975 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.161 local terms energy: -164.877286 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -596.049063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339267 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.331 local terms energy: -159.094837 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -589.558649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796303 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.002 local terms energy: -158.054434 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -568.844156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252100 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.123 local terms energy: -137.187731 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -577.553435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177200 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.011 local terms energy: -138.610019 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -554.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538492 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.004 local terms energy: -126.888079 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -631.114358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.114358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.356233 (E_RNA) where: Base-Base interactions energy: -459.288 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.000 local terms energy: -172.162807 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -626.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.076905 (E_RNA) where: Base-Base interactions energy: -463.044 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.159 local terms energy: -163.874184 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.271 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -625.073914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.073914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403964 (E_RNA) where: Base-Base interactions energy: -459.709 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.000 local terms energy: -165.694704 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -603.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128821 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.163 local terms energy: -165.102970 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -591.057728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354165 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.002 local terms energy: -155.573954 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -611.020767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084098 (E_RNA) where: Base-Base interactions energy: -461.865 where: short stacking energy: -176.747 Base-Backbone interact. energy: 2.587 local terms energy: -152.847195 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -591.917518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220694 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.015 local terms energy: -156.102724 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -580.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003024 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -162.178 Base-Backbone interact. energy: 0.620 local terms energy: -148.539876 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -573.546005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908532 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -144.555464 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -549.817377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480821 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.001 local terms energy: -130.394184 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -635.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.698718 (E_RNA) where: Base-Base interactions energy: -466.609 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.003 local terms energy: -169.355540 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -621.349476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.349476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.441519 (E_RNA) where: Base-Base interactions energy: -464.795 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.041 local terms energy: -156.605448 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -625.558858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.558858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.706332 (E_RNA) where: Base-Base interactions energy: -462.741 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.006 local terms energy: -162.959289 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -608.463396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.413359 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.253 local terms energy: -153.664586 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -597.479561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739231 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.003 local terms energy: -158.374931 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.285 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -597.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656824 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.043 local terms energy: -155.730893 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -587.130523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677874 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -174.770 Base-Backbone interact. energy: -1.026 local terms energy: -142.374582 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -573.814761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058990 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.019 local terms energy: -135.105112 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -566.262851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328471 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -135.525671 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -47.824 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -549.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.016382 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.001 local terms energy: -138.557582 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -46.452 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -624.603063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.603063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.722826 (E_RNA) where: Base-Base interactions energy: -459.850 where: short stacking energy: -177.929 Base-Backbone interact. energy: -0.394 local terms energy: -164.734630 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -623.531573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.531573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.792862 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.576 local terms energy: -167.056206 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -624.668473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.668473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.999871 (E_RNA) where: Base-Base interactions energy: -457.576 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.449 local terms energy: -166.974355 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -619.022222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.022222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.158813 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.066 local terms energy: -162.551720 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -52.027 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -600.102855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.438023 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.002 local terms energy: -156.557781 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.628 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -592.928206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425700 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.295 local terms energy: -151.816341 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -580.046535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587636 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.017 local terms energy: -140.343434 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -592.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264758 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.168 local terms energy: -159.728981 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -558.368604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826890 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.001 local terms energy: -139.842562 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -548.934751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318529 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.002 local terms energy: -125.316077 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -627.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966279 (E_RNA) where: Base-Base interactions energy: -469.340 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.043 local terms energy: -160.005344 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -622.470280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.470280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.804992 (E_RNA) where: Base-Base interactions energy: -461.716 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.001 local terms energy: -161.087437 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -50.784 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -614.558464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.558464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.759804 (E_RNA) where: Base-Base interactions energy: -459.561 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.196958 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.386 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -624.503180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.503180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.673843 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -178.049 Base-Backbone interact. energy: -0.003 local terms energy: -158.670734 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -602.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833994 (E_RNA) where: Base-Base interactions energy: -453.411 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.002 local terms energy: -149.421065 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.762671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871755 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.170 local terms energy: -151.114873 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -585.297048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440702 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.132 local terms energy: -143.554371 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -565.164610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422205 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.076 local terms energy: -140.508605 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -580.367294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744404 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -139.283329 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -48.135 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -576.639640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446151 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.077 local terms energy: -142.060749 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -45.968 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -627.041163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.041163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.328171 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.213 local terms energy: -162.272419 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.707 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -614.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352555 (E_RNA) where: Base-Base interactions energy: -456.044 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.005 local terms energy: -158.965028 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -613.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.058886 (E_RNA) where: Base-Base interactions energy: -456.952 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.240 local terms energy: -156.867074 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.729 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -610.208680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937582 (E_RNA) where: Base-Base interactions energy: -448.400 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.003 local terms energy: -162.534974 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.422 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -604.569571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011926 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.646505 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -596.873818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192317 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.001 local terms energy: -146.739020 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -583.742684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219852 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.052 local terms energy: -150.641393 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -571.510833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765539 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.003 local terms energy: -142.495272 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -568.526012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843138 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.287 local terms energy: -133.044150 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -565.039116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233211 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.582839 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -629.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.605485 (E_RNA) where: Base-Base interactions energy: -463.180 where: short stacking energy: -181.187 Base-Backbone interact. energy: -0.000 local terms energy: -166.425827 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -636.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059565 (E_RNA) where: Base-Base interactions energy: -468.986 where: short stacking energy: -180.868 Base-Backbone interact. energy: -0.008 local terms energy: -168.065456 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -610.303681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470059 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.006 local terms energy: -165.226650 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.166 (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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -615.976910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.976910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587007 (E_RNA) where: Base-Base interactions energy: -458.154 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.127 local terms energy: -159.207101 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -606.784771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056781 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -178.605 Base-Backbone interact. energy: -0.122 local terms energy: -157.371797 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -600.467491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761000 (E_RNA) where: Base-Base interactions energy: -452.913 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.003 local terms energy: -147.887776 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -579.540616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.540616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917925 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.005 local terms energy: -141.558115 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -578.319810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113155 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.044 local terms energy: -143.908842 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -47.859 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -573.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320530 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.241 local terms energy: -140.914023 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -575.215760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423453 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.245 local terms energy: -143.393781 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -622.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383205 (E_RNA) where: Base-Base interactions energy: -456.715 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.000 local terms energy: -165.668069 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -623.301053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.301053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.538795 (E_RNA) where: Base-Base interactions energy: -462.330 where: short stacking energy: -178.090 Base-Backbone interact. energy: -1.207 local terms energy: -160.002310 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.824 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -623.861845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.986360 (E_RNA) where: Base-Base interactions energy: -470.926 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.000 local terms energy: -154.251014 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -606.751844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967090 (E_RNA) where: Base-Base interactions energy: -459.329 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.008 local terms energy: -148.112044 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -609.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.950935 (E_RNA) where: Base-Base interactions energy: -454.809 where: short stacking energy: -178.681 Base-Backbone interact. energy: -0.166 local terms energy: -154.976283 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -605.176104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425376 (E_RNA) where: Base-Base interactions energy: -455.154 where: short stacking energy: -176.408 Base-Backbone interact. energy: -0.001 local terms energy: -150.270163 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -593.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773521 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.246 local terms energy: -148.722464 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -557.892040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807515 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.492 local terms energy: -143.667514 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -583.362965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655378 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.312 local terms energy: -154.244277 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -572.034174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479456 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.048 local terms energy: -143.355811 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.648 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -631.495627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.495627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.746752 (E_RNA) where: Base-Base interactions energy: -470.785 where: short stacking energy: -179.699 Base-Backbone interact. energy: -0.001 local terms energy: -160.960846 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.642 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -621.235516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.235516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.283369 (E_RNA) where: Base-Base interactions energy: -457.968 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.317 local terms energy: -162.998067 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -617.603278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.603278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742660 (E_RNA) where: Base-Base interactions energy: -459.462 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.000 local terms energy: -158.280559 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -612.193500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.617742 (E_RNA) where: Base-Base interactions energy: -455.741 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.214 local terms energy: -158.207280 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -606.535357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642997 (E_RNA) where: Base-Base interactions energy: -458.831 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.003 local terms energy: -147.965805 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -607.209803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619695 (E_RNA) where: Base-Base interactions energy: -454.445 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.122 local terms energy: -153.051902 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.521 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -591.330386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.330386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393386 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.058051 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -569.822200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614438 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.002 local terms energy: -136.281293 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -565.430317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553526 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.123 local terms energy: -146.755027 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -579.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474345 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.051 local terms energy: -139.792559 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -633.864241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.864241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994636 (E_RNA) where: Base-Base interactions energy: -467.445 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.001 local terms energy: -166.548450 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -52.731 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -615.401517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.401517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.530951 (E_RNA) where: Base-Base interactions energy: -462.600 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.919 local terms energy: -152.011458 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -46.849 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -615.497382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.497382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.784969 (E_RNA) where: Base-Base interactions energy: -458.244 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.540547 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -620.575041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.575041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.789111 (E_RNA) where: Base-Base interactions energy: -461.834 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.000 local terms energy: -158.954700 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -609.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510274 (E_RNA) where: Base-Base interactions energy: -446.553 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.123 local terms energy: -162.863134 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.431 (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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -596.893132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442033 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.004 local terms energy: -144.301092 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -582.569978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813233 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.013 local terms energy: -143.584406 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -569.060086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.060086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553284 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -139.140681 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.210 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -571.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.905548 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.598 local terms energy: -132.086814 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -550.904531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802594 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.220 local terms energy: -130.186583 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.898 (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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -636.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.395644 (E_RNA) where: Base-Base interactions energy: -469.954 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.001 local terms energy: -166.441079 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -609.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747281 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.163 local terms energy: -149.526387 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -613.359749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.641102 (E_RNA) where: Base-Base interactions energy: -455.440 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.200046 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -611.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.754396 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.000 local terms energy: -164.178356 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -601.302921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562429 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.000 local terms energy: -157.623326 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -595.861827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136183 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.001 local terms energy: -146.613835 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -587.332881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588905 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.008 local terms energy: -142.877438 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -573.285463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543536 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.288 local terms energy: -144.179238 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -565.232751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734313 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.470 local terms energy: -136.457386 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -559.012836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598319 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.003 local terms energy: -137.963262 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -627.806771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.806771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.923472 (E_RNA) where: Base-Base interactions energy: -470.965 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.007 local terms energy: -156.951570 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.501 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -622.049103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.272197 (E_RNA) where: Base-Base interactions energy: -450.463 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -171.808280 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -624.052945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.052945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.626499 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.000 local terms energy: -168.970636 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.836 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -603.312258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374845 (E_RNA) where: Base-Base interactions energy: -458.713 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.240 local terms energy: -144.421014 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -600.017214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391715 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.171 local terms energy: -157.456332 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.519 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -595.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963467 (E_RNA) where: Base-Base interactions energy: -440.747 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.000 local terms energy: -155.215672 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -50.570 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -585.705409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668686 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.297 local terms energy: -145.156523 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -585.467133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661958 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.042 local terms energy: -145.554580 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -571.660825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051035 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.410 local terms energy: -138.239477 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -566.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691335 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -138.261309 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.510 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -632.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.194942 (E_RNA) where: Base-Base interactions energy: -462.088 where: short stacking energy: -178.204 Base-Backbone interact. energy: -0.041 local terms energy: -170.065683 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -633.542244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.542244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.630327 (E_RNA) where: Base-Base interactions energy: -463.570 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.122 local terms energy: -169.938367 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -617.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.008311 (E_RNA) where: Base-Base interactions energy: -458.695 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.212 local terms energy: -160.201121 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.289 (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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -601.847557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170816 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.004 local terms energy: -161.760955 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -605.104449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466769 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.520 local terms energy: -160.153198 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -594.748851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054660 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.238 local terms energy: -160.861332 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -604.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077405 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.042 local terms energy: -160.277762 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -49.851 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -584.687351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038346 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.001 local terms energy: -157.625575 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -575.406966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617268 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.247 local terms energy: -139.793740 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -573.203043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688988 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.173 local terms energy: -145.739987 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -631.914979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.914979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171725 (E_RNA) where: Base-Base interactions energy: -466.217 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.360 local terms energy: -165.595004 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -627.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.847380 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -179.770 Base-Backbone interact. energy: -0.001 local terms energy: -159.837064 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -613.620458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.690422 (E_RNA) where: Base-Base interactions energy: -451.975 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.045 local terms energy: -161.743769 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -611.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109324 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.003 local terms energy: -160.886499 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -609.817351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.817351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.004615 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.575 local terms energy: -160.267617 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -588.502650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730385 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.008 local terms energy: -157.159578 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -583.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048213 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.024 local terms energy: -153.215490 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -595.469119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470203 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.001 local terms energy: -147.509688 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -582.517755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.517755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631353 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -163.166 Base-Backbone interact. energy: 0.116 local terms energy: -138.008022 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -560.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472504 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -156.320 Base-Backbone interact. energy: 0.560 local terms energy: -147.213260 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -631.586434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.586434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.024665 (E_RNA) where: Base-Base interactions energy: -466.663 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.005 local terms energy: -165.357170 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.884 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -625.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775334 (E_RNA) where: Base-Base interactions energy: -459.417 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.366 local terms energy: -165.991548 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.312 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -616.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.388285 (E_RNA) where: Base-Base interactions energy: -471.658 where: short stacking energy: -181.911 Base-Backbone interact. energy: -0.002 local terms energy: -144.728288 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.348 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -607.972112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334558 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.001 local terms energy: -152.440808 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -605.607176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810935 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.031 local terms energy: -155.767827 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -583.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098925 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.790 local terms energy: -151.469908 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.390 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -574.023821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389478 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.019 local terms energy: -152.328478 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -577.957751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329091 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -145.286677 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -564.988086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565883 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -164.306 Base-Backbone interact. energy: 0.036 local terms energy: -136.256294 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -553.564954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888993 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.043 local terms energy: -139.992615 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -630.695453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.695453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.946891 (E_RNA) where: Base-Base interactions energy: -466.530 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.005 local terms energy: -164.412024 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -622.268954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.268954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.407895 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -179.226 Base-Backbone interact. energy: -0.128 local terms energy: -166.600889 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -606.955194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056535 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.002 local terms energy: -157.402147 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -609.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601530 (E_RNA) where: Base-Base interactions energy: -455.849 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.300 local terms energy: -153.452445 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -610.391138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656544 (E_RNA) where: Base-Base interactions energy: -462.955 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.001 local terms energy: -147.700809 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.569 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -590.990403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254365 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.938 local terms energy: -151.123831 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -596.796194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166511 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -156.150456 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -573.940268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077593 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -146.582536 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -565.732650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391402 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -162.210 Base-Backbone interact. energy: 0.814 local terms energy: -140.353364 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -570.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908890 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -164.488 Base-Backbone interact. energy: 1.093 local terms energy: -140.577568 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -626.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.506262 (E_RNA) where: Base-Base interactions energy: -467.853 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.001 local terms energy: -158.652369 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -624.434466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.434466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445469 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.004 local terms energy: -169.448342 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -609.671642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.864920 (E_RNA) where: Base-Base interactions energy: -454.939 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.924029 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.416 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -610.394637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.394637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441499 (E_RNA) where: Base-Base interactions energy: -454.284 where: short stacking energy: -178.221 Base-Backbone interact. energy: -0.009 local terms energy: -156.148126 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -605.384260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558214 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.576 local terms energy: -157.784489 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -589.537487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611468 (E_RNA) where: Base-Base interactions energy: -449.743 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.582 local terms energy: -140.279452 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -587.959580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.028172 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.257 local terms energy: -150.066498 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -595.011631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492664 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.028 local terms energy: -154.382143 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.326 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -574.469491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605019 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.002 local terms energy: -138.802874 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -559.891914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.891914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380012 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.042 local terms energy: -152.283060 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.488 (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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -628.949534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.184505 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.158 local terms energy: -173.497154 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -619.587488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.587488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.834550 (E_RNA) where: Base-Base interactions energy: -466.762 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.002 local terms energy: -153.071269 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.260 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -622.929787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.929787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.179515 (E_RNA) where: Base-Base interactions energy: -459.061 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.001 local terms energy: -164.117673 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -608.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840896 (E_RNA) where: Base-Base interactions energy: -463.039 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.001 local terms energy: -145.801391 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -596.930096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539858 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.123 local terms energy: -163.931339 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -593.434629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584308 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.345518 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -575.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674656 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.094 local terms energy: -140.939042 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -569.119084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794945 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.044 local terms energy: -143.295214 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -582.139324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368793 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.002 local terms energy: -146.296490 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -568.952849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032323 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.002 local terms energy: -134.452762 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -623.157967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.157967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306051 (E_RNA) where: Base-Base interactions energy: -465.959 where: short stacking energy: -180.725 Base-Backbone interact. energy: -0.005 local terms energy: -158.335918 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -625.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.296474 (E_RNA) where: Base-Base interactions energy: -470.583 where: short stacking energy: -181.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.712415 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -622.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.821618 (E_RNA) where: Base-Base interactions energy: -457.532 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.000 local terms energy: -165.289381 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -52.023 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -609.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.438705 (E_RNA) where: Base-Base interactions energy: -452.035 where: short stacking energy: -177.590 Base-Backbone interact. energy: -0.241 local terms energy: -158.064221 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -611.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112031 (E_RNA) where: Base-Base interactions energy: -457.621 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.043 local terms energy: -154.448577 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -584.857682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929290 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.357 local terms energy: -142.385018 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -592.364284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093064 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.241 local terms energy: -151.605331 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -593.683156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268301 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.018 local terms energy: -153.904255 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -553.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412509 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.000 local terms energy: -143.866185 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -573.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665799 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.673 local terms energy: -133.726071 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -629.927226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.927226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927328 (E_RNA) where: Base-Base interactions energy: -466.645 where: short stacking energy: -177.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.557759 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -625.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140096 (E_RNA) where: Base-Base interactions energy: -459.443 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.248 local terms energy: -166.448715 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -620.709391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.141545 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.122 local terms energy: -169.162042 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.395 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -614.662472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.662472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303119 (E_RNA) where: Base-Base interactions energy: -451.920 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.011 local terms energy: -163.372601 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -602.334644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674765 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -169.456 Base-Backbone interact. energy: 1.351 local terms energy: -159.712249 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.944 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -596.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864315 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.006 local terms energy: -150.260088 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -588.852999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381586 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.040 local terms energy: -149.574735 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -589.294366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375430 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.594 local terms energy: -146.295105 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -557.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480320 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.157 local terms energy: -138.033924 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -564.586414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146633 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.002 local terms energy: -137.566079 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -627.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.027184 (E_RNA) where: Base-Base interactions energy: -461.838 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.635689 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -626.499749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.499749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.646503 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.002 local terms energy: -165.720623 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -623.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.178147 (E_RNA) where: Base-Base interactions energy: -449.208 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.280 local terms energy: -174.475983 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -607.046308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468101 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.000 local terms energy: -160.326037 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -46.700 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -601.825076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471257 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.124 local terms energy: -163.129369 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.981 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: 257 Temperature: 1.150000 Total energy: -599.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164925 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.003 local terms energy: -160.586959 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -595.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898324 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.041 local terms energy: -142.194033 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -559.296651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576482 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.918 local terms energy: -140.657421 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -45.983 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: 257 Temperature: 1.300000 Total energy: -581.067464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329629 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.290 local terms energy: -142.334953 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -555.505780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.668093 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.028 local terms energy: -124.674302 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -630.350690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.350690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.651205 (E_RNA) where: Base-Base interactions energy: -463.632 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.003 local terms energy: -167.016048 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.508 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -623.332298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.332298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581195 (E_RNA) where: Base-Base interactions energy: -463.177 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.402960 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.264 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: 258 Temperature: 1.000000 Total energy: -617.329098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807651 (E_RNA) where: Base-Base interactions energy: -452.553 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.013 local terms energy: -165.241923 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.847 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -608.919023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.919023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991571 (E_RNA) where: Base-Base interactions energy: -453.596 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.216 local terms energy: -155.179294 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -600.283304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652610 (E_RNA) where: Base-Base interactions energy: -448.883 where: short stacking energy: -178.317 Base-Backbone interact. energy: 0.168 local terms energy: -151.937852 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.306 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -597.486090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829510 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.002 local terms energy: -154.240915 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -591.989315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379364 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -163.697 Base-Backbone interact. energy: 1.009 local terms energy: -147.452918 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -603.413655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520624 (E_RNA) where: Base-Base interactions energy: -453.570 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.042 local terms energy: -149.908486 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -571.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559740 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.497 local terms energy: -147.344127 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -559.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975537 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.310 local terms energy: -139.324577 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -623.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827182 (E_RNA) where: Base-Base interactions energy: -461.177 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.046 local terms energy: -165.609496 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -611.902738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.902738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.152664 (E_RNA) where: Base-Base interactions energy: -458.679 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.003 local terms energy: -153.470254 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -622.442757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.608220 (E_RNA) where: Base-Base interactions energy: -456.852 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.755631 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.345 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -607.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397593 (E_RNA) where: Base-Base interactions energy: -452.666 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.001 local terms energy: -156.085030 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -604.616052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949843 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.002 local terms energy: -158.633159 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -596.934185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457890 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.123 local terms energy: -156.262942 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -47.259 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -593.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278095 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.825 local terms energy: -148.823203 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -574.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137633 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.212 local terms energy: -147.117104 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -570.344270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430722 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.243 local terms energy: -129.158383 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -556.586067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217181 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.204 local terms energy: -131.264945 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -45.297 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -635.726608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.726608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.956454 (E_RNA) where: Base-Base interactions energy: -465.297 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.128 local terms energy: -171.914579 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -622.281358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.492925 (E_RNA) where: Base-Base interactions energy: -453.520 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.001 local terms energy: -173.185618 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -604.686042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027757 (E_RNA) where: Base-Base interactions energy: -456.939 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.015 local terms energy: -148.073400 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -614.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017486 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.005 local terms energy: -164.086668 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -602.008968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320754 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.042 local terms energy: -156.237936 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -591.722020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106797 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.241 local terms energy: -145.392108 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -592.537180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751882 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -174.369 Base-Backbone interact. energy: -0.062 local terms energy: -152.463242 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -582.353015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950140 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -166.404 Base-Backbone interact. energy: 0.998 local terms energy: -142.941208 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -583.876980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108046 (E_RNA) where: Base-Base interactions energy: -447.162 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.004 local terms energy: -136.941643 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -583.080758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919595 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.293 local terms energy: -150.199448 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.254 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -632.130154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.130154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361415 (E_RNA) where: Base-Base interactions energy: -463.708 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.002 local terms energy: -168.767920 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -626.120689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.120689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.577412 (E_RNA) where: Base-Base interactions energy: -462.630 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.003 local terms energy: -166.418927 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -608.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920429 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.009 local terms energy: -165.499198 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.682 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -617.372848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.372848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.861947 (E_RNA) where: Base-Base interactions energy: -459.911 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.041 local terms energy: -157.910335 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.641 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -609.619357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.241088 (E_RNA) where: Base-Base interactions energy: -449.885 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.002 local terms energy: -161.808177 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -594.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490634 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.295 local terms energy: -146.136265 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -589.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692402 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.295 local terms energy: -152.148656 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -584.308039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541893 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.003 local terms energy: -146.680288 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.362 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -572.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767749 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.027 local terms energy: -152.370618 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -569.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286521 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.240 local terms energy: -149.430672 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -47.330 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -633.542117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.542117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.690955 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -180.822 Base-Backbone interact. energy: -0.055 local terms energy: -170.467173 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -626.275142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.275142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.471043 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.047 local terms energy: -165.714869 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.221 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -612.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681902 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.592 local terms energy: -168.694043 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -608.738304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.202464 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.004 local terms energy: -162.777412 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.196 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -595.924826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090249 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.009 local terms energy: -151.572487 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -596.584510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822152 (E_RNA) where: Base-Base interactions energy: -455.733 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.478 local terms energy: -142.208077 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -591.117730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462968 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.788 local terms energy: -153.101718 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -586.269273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.269273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875668 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.290 local terms energy: -145.609967 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -45.362 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -570.167901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648227 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.001 local terms energy: -145.224989 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -579.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047483 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.338577 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -635.646673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.646673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.791873 (E_RNA) where: Base-Base interactions energy: -464.792 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.000 local terms energy: -171.320651 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -623.046683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151256 (E_RNA) where: Base-Base interactions energy: -458.297 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.001 local terms energy: -164.853970 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -610.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968197 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.000 local terms energy: -158.988792 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -603.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555739 (E_RNA) where: Base-Base interactions energy: -449.237 where: short stacking energy: -170.930 Base-Backbone interact. energy: 1.029 local terms energy: -155.347856 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.116 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -598.156784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579399 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.126 local terms energy: -158.289603 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.715 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -607.399956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880742 (E_RNA) where: Base-Base interactions energy: -453.780 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.100163 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.539 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -588.927970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157210 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.054 local terms energy: -149.514688 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -592.147481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.147481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468243 (E_RNA) where: Base-Base interactions energy: -449.284 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.001 local terms energy: -143.183282 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.556 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -570.554746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930685 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.592 local terms energy: -143.939360 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -569.932941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691654 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -135.076704 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -622.863173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.863173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990465 (E_RNA) where: Base-Base interactions energy: -456.859 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.170 local terms energy: -165.961527 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.908 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: 264 Temperature: 0.950000 Total energy: -622.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.019898 (E_RNA) where: Base-Base interactions energy: -464.461 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.278 local terms energy: -158.281138 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -620.843116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.157154 (E_RNA) where: Base-Base interactions energy: -455.201 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.001 local terms energy: -165.955728 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.801 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -607.780127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.296021 (E_RNA) where: Base-Base interactions energy: -450.416 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.469 local terms energy: -157.411283 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.117 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -597.889804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318170 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.297 local terms energy: -156.754325 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.812 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -596.205104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550595 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.002 local terms energy: -153.830357 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -596.170962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419818 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.042 local terms energy: -151.440137 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -583.247616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803369 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.177 local terms energy: -143.517801 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -579.812965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516698 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.003 local terms energy: -149.460028 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.073 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -569.773623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.436416 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -133.959396 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -626.410537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.410537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.832293 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.007 local terms energy: -163.144897 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -623.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.880053 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.000 local terms energy: -163.800940 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -624.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.278522 (E_RNA) where: Base-Base interactions energy: -461.262 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.301 local terms energy: -162.715650 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.916 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -604.772777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742989 (E_RNA) where: Base-Base interactions energy: -452.691 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.000 local terms energy: -153.051420 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.502 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -598.170303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421100 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.008 local terms energy: -157.099699 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -609.452957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812806 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.050 local terms energy: -159.025744 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -593.387050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679624 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.017 local terms energy: -159.395128 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -578.540574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719557 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.004 local terms energy: -141.631016 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -562.192232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757469 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.001 local terms energy: -142.414727 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -572.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015449 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.003 local terms energy: -139.702375 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 1.999 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -625.203831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.203831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.500939 (E_RNA) where: Base-Base interactions energy: -468.297 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.239 local terms energy: -156.964646 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -620.495423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.495423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821795 (E_RNA) where: Base-Base interactions energy: -457.847 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.000 local terms energy: -162.974702 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.523 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -612.874153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.874153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953532 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.289 local terms energy: -154.051937 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -610.674700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.674700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723536 (E_RNA) where: Base-Base interactions energy: -470.646 where: short stacking energy: -179.535 Base-Backbone interact. energy: -0.001 local terms energy: -140.077186 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -597.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017848 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.125 local terms energy: -157.294097 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -592.977305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557062 (E_RNA) where: Base-Base interactions energy: -446.585 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.178 local terms energy: -146.794562 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -50.188 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -587.770262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315589 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.006 local terms energy: -149.962353 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -573.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544568 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.046 local terms energy: -151.758256 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -584.788425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966602 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.160 local terms energy: -148.749870 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -580.557500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830874 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.042 local terms energy: -142.276747 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -633.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.651124 (E_RNA) where: Base-Base interactions energy: -458.505 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.001 local terms energy: -175.144699 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -625.912136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.912136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.328755 (E_RNA) where: Base-Base interactions energy: -460.157 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.245 local terms energy: -165.926570 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.197 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -614.435936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.525971 (E_RNA) where: Base-Base interactions energy: -459.164 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.003 local terms energy: -155.359009 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -608.311018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760115 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.006 local terms energy: -162.266861 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.304 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -601.189798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688153 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.610 local terms energy: -155.779132 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -594.543626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848151 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.505 local terms energy: -149.026448 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -582.620902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949802 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.003 local terms energy: -138.530390 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -581.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027267 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.171 local terms energy: -143.714386 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -575.956972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295423 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -166.360 Base-Backbone interact. energy: 0.791 local terms energy: -148.599124 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -570.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367045 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.002 local terms energy: -139.925671 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -625.073358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.073358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.125321 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -177.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.153997 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -625.594922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.594922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.893463 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.000 local terms energy: -169.347197 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.769 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -615.344844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.344844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736985 (E_RNA) where: Base-Base interactions energy: -456.759 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.619 local terms energy: -158.359613 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.719 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -619.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384058 (E_RNA) where: Base-Base interactions energy: -457.895 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.266 local terms energy: -161.222913 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -592.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335874 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.125 local terms energy: -147.861451 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -600.262637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477376 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -157.540689 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -589.164027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562801 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.001 local terms energy: -150.122999 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -578.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971427 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.241 local terms energy: -144.930546 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.293 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -576.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922261 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.240 local terms energy: -140.338937 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -557.874465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848099 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.005 local terms energy: -142.202782 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -642.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900752 (E_RNA) where: Base-Base interactions energy: -465.912 where: short stacking energy: -176.160 Base-Backbone interact. energy: -0.156 local terms energy: -177.084538 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -624.807365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.807365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.882807 (E_RNA) where: Base-Base interactions energy: -458.436 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.122 local terms energy: -166.324921 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.856 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: 269 Temperature: 1.000000 Total energy: -618.756335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.756335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066823 (E_RNA) where: Base-Base interactions energy: -460.897 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.164454 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -606.314737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478934 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.007 local terms energy: -159.210846 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.767718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957855 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.042 local terms energy: -144.758852 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -44.598 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -593.769719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205948 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.002 local terms energy: -153.922537 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -589.201794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421808 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.577 local terms energy: -153.156965 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -583.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625194 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.143 local terms energy: -147.419167 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -570.880246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812849 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.011 local terms energy: -146.752910 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -592.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248779 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.221 local terms energy: -157.231932 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -629.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613415 (E_RNA) where: Base-Base interactions energy: -468.241 where: short stacking energy: -186.092 Base-Backbone interact. energy: -0.001 local terms energy: -161.371880 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -621.088174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.088174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.268443 (E_RNA) where: Base-Base interactions energy: -457.959 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.003 local terms energy: -163.305863 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.820 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -611.119237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.161300 (E_RNA) where: Base-Base interactions energy: -463.202 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.002 local terms energy: -147.957549 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -626.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.687569 (E_RNA) where: Base-Base interactions energy: -463.477 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.156 local terms energy: -164.328742 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -609.086653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320634 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.051 local terms energy: -159.881085 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -587.283741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916138 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.149 local terms energy: -150.376668 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.149 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -585.298946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434428 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.028 local terms energy: -155.521370 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -589.608038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729227 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.575 local terms energy: -147.644641 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -577.952365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623928 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.242 local terms energy: -145.382175 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -561.509973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978187 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.051 local terms energy: -137.406406 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -622.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.444150 (E_RNA) where: Base-Base interactions energy: -465.730 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.000 local terms energy: -156.980489 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -620.876107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.950344 (E_RNA) where: Base-Base interactions energy: -472.703 where: short stacking energy: -182.740 Base-Backbone interact. energy: -0.289 local terms energy: -147.957962 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -617.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.209809 (E_RNA) where: Base-Base interactions energy: -463.070 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.042 local terms energy: -155.231457 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -605.986527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239480 (E_RNA) where: Base-Base interactions energy: -459.004 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.002 local terms energy: -148.108246 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -594.586363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859582 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.011 local terms energy: -147.786615 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -583.129445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447958 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.002 local terms energy: -143.062151 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.382 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -570.373360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803055 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.280 local terms energy: -132.464022 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -575.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190294 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.048 local terms energy: -145.445584 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.180 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -569.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571195 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.099 local terms energy: -130.144290 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -573.394229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.923019 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.013 local terms energy: -144.471351 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -634.955522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.955522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.129459 (E_RNA) where: Base-Base interactions energy: -466.373 where: short stacking energy: -177.906 Base-Backbone interact. energy: -0.003 local terms energy: -168.754016 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.118 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -617.368785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.368785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.659119 (E_RNA) where: Base-Base interactions energy: -459.054 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.004 local terms energy: -158.736573 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -616.310064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.310064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.457071 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.001 local terms energy: -153.051101 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -612.000041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.460755 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.866 local terms energy: -164.038699 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -603.957780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132127 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.001 local terms energy: -159.345979 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.374 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -586.093873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486212 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.000 local terms energy: -142.443542 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -575.475526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054446 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.192 local terms energy: -139.821640 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -581.687552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104939 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.123 local terms energy: -142.911504 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -586.027570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230698 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.002 local terms energy: -153.818168 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -549.449028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800586 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.050 local terms energy: -116.233477 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -635.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.894774 (E_RNA) where: Base-Base interactions energy: -474.685 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.208725 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -622.523129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.523129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.618632 (E_RNA) where: Base-Base interactions energy: -457.168 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.450415 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -611.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456722 (E_RNA) where: Base-Base interactions energy: -458.908 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.547683 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.790 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -610.168995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291230 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.510971 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -599.960213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.960213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525822 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.011 local terms energy: -160.672326 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -49.417 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -585.328910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761037 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.243 local terms energy: -147.508467 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.189 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -585.666141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848908 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.006 local terms energy: -141.877755 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -588.554921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052118 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.010 local terms energy: -141.931539 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.211 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -579.283063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582844 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.217 local terms energy: -151.491761 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -551.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390194 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.576 local terms energy: -131.450351 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -626.776510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.776510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.144522 (E_RNA) where: Base-Base interactions energy: -457.379 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.045 local terms energy: -169.991237 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -623.663049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.663049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.765234 (E_RNA) where: Base-Base interactions energy: -453.529 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.001 local terms energy: -170.235409 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -613.167901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.167901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836770 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.245 local terms energy: -159.714185 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.842 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -615.972188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.373303 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -171.024 Base-Backbone interact. energy: 0.088 local terms energy: -161.593925 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.848 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -606.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745498 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.002 local terms energy: -157.626323 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672612 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.519 local terms energy: -146.119175 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -598.579952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726363 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.042 local terms energy: -157.912264 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -582.720969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151843 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.001 local terms energy: -138.496783 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.924 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -571.619513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230173 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.159 local terms energy: -145.904118 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -575.403787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320118 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.002 local terms energy: -146.391429 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -630.081337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.081337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.114100 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -183.589 Base-Backbone interact. energy: -0.044 local terms energy: -160.497951 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -615.608241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.608241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.803713 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.239 local terms energy: -164.721887 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.100 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -616.150532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.150532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226718 (E_RNA) where: Base-Base interactions energy: -459.019 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.290 local terms energy: -156.917408 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.416 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -603.014105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.014105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119492 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.000 local terms energy: -152.492276 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -610.363862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581122 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.790389 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.641 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -591.691654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942357 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.378 local terms energy: -158.246788 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -587.998110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304018 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.351 local terms energy: -148.802337 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -579.654254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842572 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -139.218563 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -591.144826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019726 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.044 local terms energy: -152.587388 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -569.597660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086894 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.005 local terms energy: -139.385396 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.802 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -619.734806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.734806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817244 (E_RNA) where: Base-Base interactions energy: -457.577 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.043 local terms energy: -162.197847 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -624.172157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.172157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.339966 (E_RNA) where: Base-Base interactions energy: -461.570 where: short stacking energy: -179.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.768916 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -612.890712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.118259 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.346 local terms energy: -160.791215 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -617.993724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.993724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.225639 (E_RNA) where: Base-Base interactions energy: -455.307 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.001 local terms energy: -163.355572 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -596.776582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847448 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.015 local terms energy: -152.949313 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -613.334617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.334617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.532057 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -167.475 Base-Backbone interact. energy: 1.997 local terms energy: -171.299321 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -53.084 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -591.766071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968374 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.047 local terms energy: -149.015935 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -580.816555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135846 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.011 local terms energy: -149.801705 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -578.673842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451759 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.006 local terms energy: -146.808495 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -565.614359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.614359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350120 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.296 local terms energy: -144.295232 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -626.311691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.311691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379607 (E_RNA) where: Base-Base interactions energy: -463.003 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.818803 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -619.243731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.586165 (E_RNA) where: Base-Base interactions energy: -454.289 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.000 local terms energy: -165.297021 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.011 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -616.573423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.573423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.867052 (E_RNA) where: Base-Base interactions energy: -454.692 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.000 local terms energy: -162.174607 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -609.422010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550448 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.001 local terms energy: -158.577134 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -596.269829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012057 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.157 local terms energy: -154.520511 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -601.684431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451468 (E_RNA) where: Base-Base interactions energy: -454.588 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.041 local terms energy: -147.822369 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.571 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -593.468559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177174 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.032 local terms energy: -154.124079 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.256 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -577.667541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120358 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.124 local terms energy: -149.401869 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.922 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -588.338152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565057 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.082 local terms energy: -147.835146 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -564.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035054 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.001 local terms energy: -136.057323 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.471 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -628.787720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.787720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843198 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -176.576 Base-Backbone interact. energy: -0.157 local terms energy: -159.050769 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -627.200171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.200171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.394252 (E_RNA) where: Base-Base interactions energy: -466.740 where: short stacking energy: -180.038 Base-Backbone interact. energy: -0.000 local terms energy: -161.717784 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -619.324607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.846386 (E_RNA) where: Base-Base interactions energy: -460.793 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.002 local terms energy: -159.051465 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.149 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -622.285223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.285223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.507833 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.123 local terms energy: -168.638608 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.033 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -608.733023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.733023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868038 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.005 local terms energy: -162.610887 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -599.917079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063574 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.199 local terms energy: -150.563730 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.693481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194716 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.076 local terms energy: -139.166739 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.701 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -587.442815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550045 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -154.915896 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -570.503719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813998 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.002 local terms energy: -133.413198 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -566.373628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376082 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.526 local terms energy: -150.255774 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 1.002 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -621.964294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.964294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.269223 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.000 local terms energy: -157.452209 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -623.817589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.817589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128385 (E_RNA) where: Base-Base interactions energy: -462.283 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.315 local terms energy: -161.530746 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -614.149275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.149275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.272851 (E_RNA) where: Base-Base interactions energy: -451.617 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.165 local terms energy: -162.566616 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -609.119020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300986 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.000 local terms energy: -165.391920 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.316 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: 279 Temperature: 1.100000 Total energy: -606.355321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527523 (E_RNA) where: Base-Base interactions energy: -450.144 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.002 local terms energy: -156.381134 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -585.463918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575016 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.001 local terms energy: -146.992948 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -578.170842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660420 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.075 local terms energy: -152.470070 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -578.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515909 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.270 local terms energy: -144.399036 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -571.436826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.436826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749794 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.042 local terms energy: -142.238091 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -563.827930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378370 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.591 local terms energy: -132.513243 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -48.648 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -623.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.182581 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.013 local terms energy: -160.930748 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -622.578714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.578714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.636325 (E_RNA) where: Base-Base interactions energy: -462.201 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.002 local terms energy: -160.433739 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -614.692115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.692115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.837198 (E_RNA) where: Base-Base interactions energy: -466.262 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.002 local terms energy: -148.573792 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -613.826120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.826120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102711 (E_RNA) where: Base-Base interactions energy: -453.049 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.000 local terms energy: -161.730543 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -596.593151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985062 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.020 local terms energy: -142.919304 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -588.043450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502100 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.576 local terms energy: -147.431049 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -46.971 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -591.560535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611909 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.002 local terms energy: -145.172694 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -573.329308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765474 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.026 local terms energy: -128.450954 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -566.715948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496665 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.043 local terms energy: -131.641982 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -563.921759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394761 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -145.774699 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -633.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.344031 (E_RNA) where: Base-Base interactions energy: -461.843 where: short stacking energy: -178.858 Base-Backbone interact. energy: -0.123 local terms energy: -171.378233 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -627.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.775544 (E_RNA) where: Base-Base interactions energy: -464.053 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.122 local terms energy: -163.600927 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -616.685164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.685164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816550 (E_RNA) where: Base-Base interactions energy: -450.194 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.240 local terms energy: -166.381847 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.687 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: 281 Temperature: 1.050000 Total energy: -609.123332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.123332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379396 (E_RNA) where: Base-Base interactions energy: -458.218 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.002 local terms energy: -151.159156 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.546 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -605.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235499 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.445 local terms energy: -159.390706 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -590.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256085 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.123 local terms energy: -150.030806 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.213 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -586.616963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068640 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.045 local terms energy: -146.660594 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.877 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: 281 Temperature: 1.250000 Total energy: -577.652936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299392 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.166 local terms energy: -139.030267 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -564.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035334 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.042 local terms energy: -137.337889 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.677 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -576.589643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996738 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.124 local terms energy: -141.704401 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -628.602896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.602896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.858033 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -180.919 Base-Backbone interact. energy: -0.003 local terms energy: -160.268461 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -623.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.034820 (E_RNA) where: Base-Base interactions energy: -451.534 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.002 local terms energy: -172.498451 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.087 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -614.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229373 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.124 local terms energy: -163.947838 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -603.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966208 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.285 local terms energy: -159.512053 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.841 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -592.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972423 (E_RNA) where: Base-Base interactions energy: -455.149 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.336 local terms energy: -137.487553 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -610.377737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656328 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.298 local terms energy: -157.070466 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.745 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -590.384603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637288 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.003 local terms energy: -148.047639 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -579.747084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205485 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -140.651945 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -47.231 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -573.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412020 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.003 local terms energy: -136.438142 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -572.715316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965188 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.362 local terms energy: -143.759169 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -633.696632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.003927 (E_RNA) where: Base-Base interactions energy: -465.087 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.124 local terms energy: -168.792411 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.207 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -632.383210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.383210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.414880 (E_RNA) where: Base-Base interactions energy: -470.130 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.002 local terms energy: -162.283104 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -610.499011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.733872 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.306 local terms energy: -159.534650 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.962 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: 283 Temperature: 1.050000 Total energy: -603.483239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856671 (E_RNA) where: Base-Base interactions energy: -454.429 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.004 local terms energy: -149.423139 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -48.373 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -599.624802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138202 (E_RNA) where: Base-Base interactions energy: -453.114 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.042 local terms energy: -146.982725 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -597.955014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461613 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.140 local terms energy: -163.171357 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.155 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -587.372314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516401 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.240 local terms energy: -149.941261 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -574.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929053 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.008 local terms energy: -146.406370 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -45.220 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -592.821794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444248 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.122 local terms energy: -158.614080 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.575 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -565.608383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698715 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.294 local terms energy: -133.996325 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -624.899525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.899525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.087440 (E_RNA) where: Base-Base interactions energy: -464.666 where: short stacking energy: -178.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.936051 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -621.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.103228 (E_RNA) where: Base-Base interactions energy: -463.641 where: short stacking energy: -178.351 Base-Backbone interact. energy: -0.042 local terms energy: -158.419864 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.124 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -613.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602827 (E_RNA) where: Base-Base interactions energy: -455.391 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.240 local terms energy: -157.971265 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -610.172748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265827 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.461968 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -608.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545438 (E_RNA) where: Base-Base interactions energy: -463.846 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.284 local terms energy: -144.415872 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -599.389978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.389978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907173 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -153.079769 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -577.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216570 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.354 local terms energy: -133.561829 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -584.393661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680988 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.214 local terms energy: -151.803332 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -567.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935767 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.630 local terms energy: -137.792247 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.405 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -586.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409165 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.126 local terms energy: -154.307508 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -632.926040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.926040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.772290 (E_RNA) where: Base-Base interactions energy: -470.201 where: short stacking energy: -180.514 Base-Backbone interact. energy: -0.125 local terms energy: -163.446983 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.740 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -613.381516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924709 (E_RNA) where: Base-Base interactions energy: -459.595 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.296 local terms energy: -154.034164 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.173 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -616.543861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186590 (E_RNA) where: Base-Base interactions energy: -462.925 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.289 local terms energy: -154.189195 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -610.550252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.550252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756887 (E_RNA) where: Base-Base interactions energy: -450.511 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -160.244118 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -596.290941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444734 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.000 local terms energy: -150.900106 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -608.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099632 (E_RNA) where: Base-Base interactions energy: -450.292 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.806936 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -606.675951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971204 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.002 local terms energy: -158.478828 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -577.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893328 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -143.161710 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.028 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -573.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.496860 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.041 local terms energy: -144.425010 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.804 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -570.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132389 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.001 local terms energy: -133.165822 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -619.853135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.853135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.929839 (E_RNA) where: Base-Base interactions energy: -456.803 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.008 local terms energy: -163.118457 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -622.366591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.366591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.520276 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -178.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.634764 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -618.388341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.388341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.756527 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.041 local terms energy: -167.287714 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -613.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267637 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.122 local terms energy: -164.387583 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -47.672 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -597.438855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770720 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.213 local terms energy: -159.368884 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -603.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811894 (E_RNA) where: Base-Base interactions energy: -450.380 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.586 local terms energy: -152.845796 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -591.558693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773978 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.122 local terms energy: -158.893790 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -586.962313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265486 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.156 local terms energy: -143.012278 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -575.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406926 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.000 local terms energy: -148.121817 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -569.822807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313220 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.012 local terms energy: -134.070443 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -49.717 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -631.511359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.511359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.778450 (E_RNA) where: Base-Base interactions energy: -460.582 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.203 local terms energy: -170.993060 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -52.243 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -616.924275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.058201 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -176.927 Base-Backbone interact. energy: -0.240 local terms energy: -152.961094 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -619.313348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.313348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.494752 (E_RNA) where: Base-Base interactions energy: -451.879 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.582 local terms energy: -167.034169 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -614.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642952 (E_RNA) where: Base-Base interactions energy: -448.215 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.427119 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -599.862059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254594 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.963800 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.212 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -596.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917587 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.002 local terms energy: -151.704608 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.983 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -614.344265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.554705 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.041 local terms energy: -164.674930 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -588.943370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985540 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -170.179 Base-Backbone interact. energy: 3.143 local terms energy: -146.669975 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -565.050208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530330 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.008 local terms energy: -129.138183 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -589.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923307 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.041 local terms energy: -154.660660 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -631.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.906292 (E_RNA) where: Base-Base interactions energy: -464.732 where: short stacking energy: -179.836 Base-Backbone interact. energy: -0.002 local terms energy: -167.172822 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -50.557 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -613.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173106 (E_RNA) where: Base-Base interactions energy: -467.505 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.012 local terms energy: -146.656756 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -627.002456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.002456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.176115 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -180.562 Base-Backbone interact. energy: -0.042 local terms energy: -161.241982 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -614.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514614 (E_RNA) where: Base-Base interactions energy: -454.230 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.156 local terms energy: -160.128737 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -600.307259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644639 (E_RNA) where: Base-Base interactions energy: -449.189 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.004 local terms energy: -151.451243 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -45.929 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -594.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829414 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.029 local terms energy: -150.059872 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.573 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -584.214245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298332 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -145.547102 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -585.370140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632967 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.401 local terms energy: -144.339169 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -576.761871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266571 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.000 local terms energy: -146.097620 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -547.486125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377627 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.024 local terms energy: -126.084451 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -628.787111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.787111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.891772 (E_RNA) where: Base-Base interactions energy: -467.635 where: short stacking energy: -178.026 Base-Backbone interact. energy: -0.004 local terms energy: -161.252684 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -626.755275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.120180 (E_RNA) where: Base-Base interactions energy: -463.360 where: short stacking energy: -177.989 Base-Backbone interact. energy: -0.239 local terms energy: -163.521010 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.837314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148929 (E_RNA) where: Base-Base interactions energy: -452.238 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.298 local terms energy: -152.612328 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -611.298281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.664108 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -179.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.158069 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.818 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: 289 Temperature: 1.100000 Total energy: -609.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747603 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.001 local terms energy: -164.105738 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.168 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -594.899702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194630 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.002 local terms energy: -148.743734 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -599.673934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056907 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.003 local terms energy: -150.853587 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -583.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561320 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.001 local terms energy: -155.894364 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.159 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -576.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779755 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.218 local terms energy: -145.423854 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.427 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -561.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128507 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.004 local terms energy: -134.680210 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -46.397 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -627.008777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.008777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.442059 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.001 local terms energy: -159.736181 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.237 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -625.403563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.675992 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -178.909 Base-Backbone interact. energy: -0.003 local terms energy: -158.101701 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -53.264 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -616.932374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.932374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.140904 (E_RNA) where: Base-Base interactions energy: -456.323 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.001 local terms energy: -160.816747 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.159 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -611.345412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.345412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679542 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.369 local terms energy: -167.189725 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.015 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -589.553471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903827 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.122 local terms energy: -155.810680 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -594.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428135 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.006 local terms energy: -153.858848 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -593.609214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911462 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.241 local terms energy: -150.872051 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -589.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878164 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.000 local terms energy: -149.587904 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.023 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: 290 Temperature: 1.300000 Total energy: -576.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656915 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.124 local terms energy: -147.207703 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -546.574885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.574885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489998 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.592 local terms energy: -137.069152 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -629.197074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.197074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298438 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.003 local terms energy: -167.757772 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.905 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -623.570510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.570510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.824257 (E_RNA) where: Base-Base interactions energy: -460.715 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.007 local terms energy: -163.101897 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.020 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -609.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012002 (E_RNA) where: Base-Base interactions energy: -455.697 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.002 local terms energy: -154.313066 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -608.240020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.240020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433315 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.212 local terms energy: -158.856924 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -612.677762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.677762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912223 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.004 local terms energy: -159.222802 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -588.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559244 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.044 local terms energy: -153.003199 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -587.856600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292332 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -163.578908 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -589.793641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366075 (E_RNA) where: Base-Base interactions energy: -451.249 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.006 local terms energy: -139.111258 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -49.019 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -579.315539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084911 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.000 local terms energy: -133.639150 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.395 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -546.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909695 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.007 local terms energy: -140.106312 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -628.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.302672 (E_RNA) where: Base-Base interactions energy: -456.802 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.002 local terms energy: -171.498286 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.851 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -623.694300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.694300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.924841 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -182.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.347969 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.017 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -611.151205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.151205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737234 (E_RNA) where: Base-Base interactions energy: -454.502 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.002 local terms energy: -157.232646 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -50.056 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -609.032479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.032479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515357 (E_RNA) where: Base-Base interactions energy: -453.098 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.483 local terms energy: -155.933746 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.867 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -598.482635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715276 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.287 local terms energy: -151.458148 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -598.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487338 (E_RNA) where: Base-Base interactions energy: -451.917 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.575 local terms energy: -146.995862 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -572.986269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590817 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.002 local terms energy: -135.340181 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.478 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -594.572446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080199 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -159.659389 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -564.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999866 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.524555 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -572.401576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.860332 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.123 local terms energy: -137.558187 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -631.674470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.674470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.872341 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.242 local terms energy: -167.231879 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.215 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -622.050212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.252825 (E_RNA) where: Base-Base interactions energy: -461.099 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.041 local terms energy: -161.112643 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -619.480704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.604005 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.122 local terms energy: -160.760953 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -614.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.224911 (E_RNA) where: Base-Base interactions energy: -454.679 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.005 local terms energy: -160.540930 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -599.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932148 (E_RNA) where: Base-Base interactions energy: -451.704 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.003 local terms energy: -148.225602 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -599.910172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015440 (E_RNA) where: Base-Base interactions energy: -450.388 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.000 local terms energy: -149.627120 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -577.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589633 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -145.586603 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.509 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -583.251053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653687 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.000 local terms energy: -151.879286 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -570.966856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276014 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.014 local terms energy: -151.759264 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -569.180060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314469 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.609 local terms energy: -140.692133 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -627.414425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.414425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.647415 (E_RNA) where: Base-Base interactions energy: -462.340 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.001 local terms energy: -165.306796 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.178 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -621.264195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.264195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319558 (E_RNA) where: Base-Base interactions energy: -463.022 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.127 local terms energy: -158.869122 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -617.889199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.993101 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -176.056 Base-Backbone interact. energy: -0.045 local terms energy: -155.259376 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -613.270361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.270361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.343296 (E_RNA) where: Base-Base interactions energy: -451.585 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.587 local terms energy: -161.171389 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -606.058470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127168 (E_RNA) where: Base-Base interactions energy: -460.417 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.163 local terms energy: -145.547100 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -592.856785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963112 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.160 local terms energy: -144.824626 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -590.234553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001370 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.512626 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.517 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -575.415729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817803 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.002 local terms energy: -135.062804 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.462 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -565.408389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161037 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.031 local terms energy: -139.755181 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -556.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965933 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.846 local terms energy: -139.457974 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -623.997794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.997794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.381588 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.478 local terms energy: -166.390690 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -618.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.540041 (E_RNA) where: Base-Base interactions energy: -456.778 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.001 local terms energy: -161.760409 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -616.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594620 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.000 local terms energy: -153.698176 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -610.140281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308532 (E_RNA) where: Base-Base interactions energy: -460.328 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.001 local terms energy: -149.979404 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -604.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419683 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.123 local terms energy: -155.590874 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.583 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.697332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047222 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.101 local terms energy: -150.224005 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -48.078 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: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -585.752442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917635 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.001 local terms energy: -146.819756 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -568.301879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281092 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.006 local terms energy: -146.367388 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -575.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262719 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.810 local terms energy: -147.877052 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -566.773219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138237 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.020 local terms energy: -138.874433 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -617.383693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.383693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.505375 (E_RNA) where: Base-Base interactions energy: -468.349 where: short stacking energy: -180.727 Base-Backbone interact. energy: -0.279 local terms energy: -148.920599 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -620.545371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.545371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844496 (E_RNA) where: Base-Base interactions energy: -459.820 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.002 local terms energy: -161.023126 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.328 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -627.156357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.156357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299512 (E_RNA) where: Base-Base interactions energy: -459.279 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.156 local terms energy: -167.864454 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -615.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478542 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -173.968 Base-Backbone interact. energy: -1.140 local terms energy: -163.976704 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -605.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045898 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.528372 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -581.858031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222537 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.014 local terms energy: -148.216142 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -592.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840210 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.252 local terms energy: -148.802432 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.283720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480696 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.535 local terms energy: -133.928404 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -572.684012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017650 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.367 local terms energy: -143.222505 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -46.023 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -568.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899598 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.209 local terms energy: -142.072733 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.140 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -628.680033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.916487 (E_RNA) where: Base-Base interactions energy: -460.452 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.002 local terms energy: -168.462497 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.373 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -623.058449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.058449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.290317 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.000 local terms energy: -160.944708 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -607.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059383 (E_RNA) where: Base-Base interactions energy: -454.275 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.025 local terms energy: -153.759749 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.763 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -611.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161647 (E_RNA) where: Base-Base interactions energy: -453.591 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.002 local terms energy: -158.568424 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -607.305262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.389269 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.160 local terms energy: -155.261669 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -596.558741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996496 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.280 local terms energy: -151.270410 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -596.291773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458874 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.281 local terms energy: -150.332905 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -49.539 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -565.249548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879349 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.044 local terms energy: -136.400514 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -45.362 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -567.939575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472307 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.133 local terms energy: -125.370529 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -555.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149450 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.637 local terms energy: -139.661813 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -628.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.335478 (E_RNA) where: Base-Base interactions energy: -466.700 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.000 local terms energy: -161.634864 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -47.380 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -628.339240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.339240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.462505 (E_RNA) where: Base-Base interactions energy: -466.712 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.749430 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -631.286350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.286350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.407182 (E_RNA) where: Base-Base interactions energy: -463.354 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.000 local terms energy: -168.052436 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -609.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846438 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.122 local terms energy: -161.482271 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -595.271148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634907 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.134215 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -591.094045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509079 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -148.672606 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.481 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115072 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.589 local terms energy: -143.209104 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -584.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744870 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.126 local terms energy: -135.702963 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -550.455754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318380 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.670 local terms energy: -139.974169 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -560.796186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724282 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.044 local terms energy: -145.271135 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -43.572 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -632.016092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.016092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.198740 (E_RNA) where: Base-Base interactions energy: -470.977 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.001 local terms energy: -161.221025 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.078 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -620.794264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.047655 (E_RNA) where: Base-Base interactions energy: -459.254 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.241 local terms energy: -161.552874 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -618.708249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.708249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.007857 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.004 local terms energy: -163.832804 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -609.499296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718629 (E_RNA) where: Base-Base interactions energy: -454.429 where: short stacking energy: -178.817 Base-Backbone interact. energy: -0.002 local terms energy: -155.287454 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -591.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588774 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.009 local terms energy: -149.508125 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -602.284471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501314 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.289 local terms energy: -148.681844 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -576.269118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422513 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.043 local terms energy: -136.280158 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -599.973773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136698 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.225704 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -566.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406745 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.016 local terms energy: -128.744244 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -559.926888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.926888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298447 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.167 local terms energy: -136.377513 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -629.200209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.254360 (E_RNA) where: Base-Base interactions energy: -461.259 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.003 local terms energy: -167.992330 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -621.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.215563 (E_RNA) where: Base-Base interactions energy: -462.005 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.000 local terms energy: -160.210631 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -616.326251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.326251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600337 (E_RNA) where: Base-Base interactions energy: -463.375 where: short stacking energy: -181.893 Base-Backbone interact. energy: -0.000 local terms energy: -153.225456 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.247 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -612.475533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.475533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.708562 (E_RNA) where: Base-Base interactions energy: -461.794 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.006 local terms energy: -150.909414 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.208 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: 300 Temperature: 1.100000 Total energy: -600.458971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059000 (E_RNA) where: Base-Base interactions energy: -454.073 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.014 local terms energy: -146.972177 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -598.088205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681523 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.008 local terms energy: -152.126951 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.782 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -598.469363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580241 (E_RNA) where: Base-Base interactions energy: -451.806 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.006 local terms energy: -146.767612 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -574.217948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667462 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.003 local terms energy: -145.098333 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -45.552 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -565.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545781 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.090 local terms energy: -144.949478 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -45.509 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -575.383489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488968 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -137.142961 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -637.597755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.597755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.848724 (E_RNA) where: Base-Base interactions energy: -464.839 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.156 local terms energy: -172.853636 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -52.358 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -624.331921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.331921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598453 (E_RNA) where: Base-Base interactions energy: -460.549 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.000 local terms energy: -164.048965 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.148 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -616.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.902843 (E_RNA) where: Base-Base interactions energy: -457.135 where: short stacking energy: -178.926 Base-Backbone interact. energy: -0.007 local terms energy: -159.760656 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -606.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979309 (E_RNA) where: Base-Base interactions energy: -455.950 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.000 local terms energy: -153.040224 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -607.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318388 (E_RNA) where: Base-Base interactions energy: -449.175 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.044 local terms energy: -158.099621 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -591.976321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546150 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.000 local terms energy: -150.187130 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -591.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243585 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.003 local terms energy: -154.201046 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 1.569 (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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -580.009339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167452 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.582 local terms energy: -143.128444 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -568.838869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090103 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.173 local terms energy: -135.355037 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -551.039754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395408 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.003 local terms energy: -121.803072 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -625.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.991587 (E_RNA) where: Base-Base interactions energy: -460.240 where: short stacking energy: -182.439 Base-Backbone interact. energy: -0.001 local terms energy: -165.750556 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -51.068 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -625.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603118 (E_RNA) where: Base-Base interactions energy: -464.719 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.278 local terms energy: -160.606041 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -619.712488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.837760 (E_RNA) where: Base-Base interactions energy: -466.687 where: short stacking energy: -183.105 Base-Backbone interact. energy: -0.001 local terms energy: -153.175368 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -605.035646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480033 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.001 local terms energy: -153.663613 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.726 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -601.133051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282708 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -170.689 Base-Backbone interact. energy: 0.024 local terms energy: -154.705654 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -595.685364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842537 (E_RNA) where: Base-Base interactions energy: -447.768 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.042 local terms energy: -148.032687 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -585.071697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357153 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.005 local terms energy: -146.868921 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -589.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853003 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.523 local terms energy: -146.880573 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -556.318695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901389 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.003 local terms energy: -129.438446 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -559.347390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.347390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850089 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.003 local terms energy: -146.989599 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -50.213 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -631.124415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.406525 (E_RNA) where: Base-Base interactions energy: -465.788 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.001 local terms energy: -165.617951 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.310 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: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -624.870753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.286509 (E_RNA) where: Base-Base interactions energy: -461.861 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.423964 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -612.000668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.293326 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.000 local terms energy: -154.555667 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.880 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: 303 Temperature: 1.050000 Total energy: -612.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647275 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.163 local terms energy: -159.913837 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.528 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -594.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582267 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.000 local terms energy: -160.997626 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.327 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -598.361430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838516 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.709519 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -590.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005197 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -153.003597 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -603.869563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071315 (E_RNA) where: Base-Base interactions energy: -456.711 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.000 local terms energy: -147.360188 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -570.796989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096817 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.004 local terms energy: -142.209462 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -561.795794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147046 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -127.370785 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -635.489852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.489852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.636474 (E_RNA) where: Base-Base interactions energy: -468.364 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.122 local terms energy: -167.150344 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.680648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360261 (E_RNA) where: Base-Base interactions energy: -458.636 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.723353 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.651 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -615.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481505 (E_RNA) where: Base-Base interactions energy: -458.495 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.000 local terms energy: -156.986121 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.523 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: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -612.039632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.512673 (E_RNA) where: Base-Base interactions energy: -452.418 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.001 local terms energy: -160.094438 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.695522 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.042 local terms energy: -146.038238 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -49.371 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -608.600306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749421 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.010 local terms energy: -155.076272 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -592.348951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901716 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.240 local terms energy: -158.276780 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.247 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -574.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770465 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.239 local terms energy: -144.044115 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -577.051686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673709 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.134 local terms energy: -141.803131 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.211 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -568.727515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050959 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.223 local terms energy: -132.595665 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -625.993264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.993264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.221134 (E_RNA) where: Base-Base interactions energy: -465.461 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.617 local terms energy: -160.142999 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.871 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -618.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.412047 (E_RNA) where: Base-Base interactions energy: -462.239 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.003 local terms energy: -156.170287 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.578 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -617.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.208621 (E_RNA) where: Base-Base interactions energy: -462.463 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.579 local terms energy: -155.166219 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -607.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403515 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.240 local terms energy: -155.465996 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -610.304384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.304384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385010 (E_RNA) where: Base-Base interactions energy: -457.646 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.002 local terms energy: -152.737278 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -601.323575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027261 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.122 local terms energy: -152.700139 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.602 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -592.431964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725887 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.007 local terms energy: -150.722209 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -49.381 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -587.513239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164272 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.020 local terms energy: -138.302054 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.080 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -568.661731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023296 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.364 local terms energy: -139.121241 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -552.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076028 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.220 local terms energy: -133.717576 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -43.225 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -623.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.312181 (E_RNA) where: Base-Base interactions energy: -461.613 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.005 local terms energy: -161.879778 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -620.711698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.711698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.352026 (E_RNA) where: Base-Base interactions energy: -455.112 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.004 local terms energy: -166.235693 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.375 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -618.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.111445 (E_RNA) where: Base-Base interactions energy: -456.835 where: short stacking energy: -179.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.275520 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.649 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -606.198691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784795 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.002 local terms energy: -161.949707 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.693 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -610.701460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.701460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.972295 (E_RNA) where: Base-Base interactions energy: -456.553 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.075 local terms energy: -154.344663 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -585.787456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165223 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.004 local terms energy: -145.037894 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.160 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -582.029824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495399 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.078 local terms energy: -146.579692 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -589.448164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755531 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -168.463 Base-Backbone interact. energy: 0.273 local terms energy: -149.765688 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.408 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -583.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776604 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.000 local terms energy: -154.228676 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -576.930562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.930562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416252 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.304 local terms energy: -145.105780 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -630.431911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.431911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.741390 (E_RNA) where: Base-Base interactions energy: -471.678 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.314640 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -624.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.228644 (E_RNA) where: Base-Base interactions energy: -455.236 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.000 local terms energy: -169.992830 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -615.006648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.006648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.320024 (E_RNA) where: Base-Base interactions energy: -459.502 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.000 local terms energy: -155.817765 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.669 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -612.612530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910193 (E_RNA) where: Base-Base interactions energy: -456.767 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.142317 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.513 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -606.478527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681498 (E_RNA) where: Base-Base interactions energy: -456.545 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.123 local terms energy: -150.013233 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -597.630672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125648 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.004 local terms energy: -146.004414 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -582.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752134 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -144.817072 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -588.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539202 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.000 local terms energy: -155.274330 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -567.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308505 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.015 local terms energy: -136.702657 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -534.880459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083579 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.006 local terms energy: -129.383606 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -633.022640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.327303 (E_RNA) where: Base-Base interactions energy: -465.789 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.197 local terms energy: -167.341416 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.201 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: 308 Temperature: 0.950000 Total energy: -621.991225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.991225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.205554 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.052 local terms energy: -161.434917 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -610.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863260 (E_RNA) where: Base-Base interactions energy: -455.385 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.001 local terms energy: -155.477112 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.144 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -604.467769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722057 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.000 local terms energy: -163.488243 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -600.183179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405231 (E_RNA) where: Base-Base interactions energy: -447.201 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.723 local terms energy: -152.481937 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.675 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -603.951514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049879 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.241 local terms energy: -157.211785 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -588.091822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424657 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.002 local terms energy: -149.323771 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -584.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698038 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.628 local terms energy: -143.622157 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -570.535066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938079 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.001 local terms energy: -141.682343 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -568.880128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569241 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -137.708023 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -629.236957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.236957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437640 (E_RNA) where: Base-Base interactions energy: -461.734 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.702057 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.933 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -620.488566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.488566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.768731 (E_RNA) where: Base-Base interactions energy: -464.239 where: short stacking energy: -180.431 Base-Backbone interact. energy: -0.002 local terms energy: -156.528532 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.465 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -623.432277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.558838 (E_RNA) where: Base-Base interactions energy: -459.984 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.241 local terms energy: -163.334381 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -609.882362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299480 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.238 local terms energy: -162.173999 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -48.440 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: 309 Temperature: 1.100000 Total energy: -594.905476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041046 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.599 local terms energy: -150.969261 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -585.680372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496173 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.010 local terms energy: -149.269627 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.036 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -592.274613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448313 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.001 local terms energy: -148.617465 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -597.846242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.059256 (E_RNA) where: Base-Base interactions energy: -449.246 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.241 local terms energy: -148.572852 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -577.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788381 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.244 local terms energy: -146.184984 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -44.910 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -559.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870134 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.002 local terms energy: -140.759810 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -629.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.566907 (E_RNA) where: Base-Base interactions energy: -457.306 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.000 local terms energy: -172.261037 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -624.896495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.896495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.246947 (E_RNA) where: Base-Base interactions energy: -454.734 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.279 local terms energy: -170.233793 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -620.007234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.007234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.135628 (E_RNA) where: Base-Base interactions energy: -449.759 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -170.429140 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -608.440700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982471 (E_RNA) where: Base-Base interactions energy: -458.135 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.006 local terms energy: -150.841364 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.565 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -604.902914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100890 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.239 local terms energy: -160.897011 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -588.727701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324870 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.090 local terms energy: -149.428031 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -602.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486178 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.002 local terms energy: -159.690017 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -589.388770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562231 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.002 local terms energy: -142.440369 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -576.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697463 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.005 local terms energy: -153.982993 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -561.764667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141366 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.384 local terms energy: -125.472471 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -8.836 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -631.847798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.847798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.000781 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.238 local terms energy: -167.857319 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -633.052946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.171886 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -176.968 Base-Backbone interact. energy: -0.041 local terms energy: -166.075499 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -611.302652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651190 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.041 local terms energy: -167.383443 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.491 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -607.842770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007005 (E_RNA) where: Base-Base interactions energy: -450.610 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.003 local terms energy: -157.394508 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.080 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -613.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.456865 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.005 local terms energy: -157.462807 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -595.067306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399722 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.005 local terms energy: -154.972978 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.270 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -594.638298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921823 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.487 local terms energy: -157.853056 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.469 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -583.344893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889989 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.001 local terms energy: -144.778582 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -590.586385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821517 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.008 local terms energy: -144.512456 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -560.553619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810481 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.697 local terms energy: -118.654458 where: bonds (distance) C4'-P energy: -7.829 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -48.488 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -622.319885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.319885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.773959 (E_RNA) where: Base-Base interactions energy: -462.349 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.424105 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.356 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -620.854059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.343870 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -178.078 Base-Backbone interact. energy: -1.205 local terms energy: -159.668672 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.459 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -621.180629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.180629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.227751 (E_RNA) where: Base-Base interactions energy: -458.127 where: short stacking energy: -176.185 Base-Backbone interact. energy: -0.024 local terms energy: -163.076514 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -600.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480958 (E_RNA) where: Base-Base interactions energy: -452.776 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.001 local terms energy: -147.703819 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -596.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336658 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.570 local terms energy: -153.402639 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -606.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246542 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.028 local terms energy: -152.846812 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.815 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -592.554456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094446 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.703 local terms energy: -150.109743 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -576.654045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139160 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.003 local terms energy: -141.461014 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -564.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841025 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -131.943101 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -573.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786498 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.267 local terms energy: -143.033753 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.906 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -621.925046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.925046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.233367 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.001 local terms energy: -167.639300 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -48.040 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -611.186857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479945 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.041 local terms energy: -163.042691 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -621.680002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.680002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.994257 (E_RNA) where: Base-Base interactions energy: -458.222 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.239 local terms energy: -163.533656 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.106 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -608.573358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672060 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.002 local terms energy: -159.089651 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -597.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381798 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.004 local terms energy: -153.109672 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -600.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244799 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.003 local terms energy: -158.926167 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -47.728 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -595.280188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621482 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.122 local terms energy: -154.970169 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -579.460798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663399 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.212 local terms energy: -145.324602 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -564.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791755 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.044 local terms energy: -147.122870 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -571.682732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258375 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.002 local terms energy: -136.035422 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -48.816 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -625.758913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.758913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.015179 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.003 local terms energy: -168.852360 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -619.302701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.302701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.636511 (E_RNA) where: Base-Base interactions energy: -456.522 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.113063 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.183 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -611.536653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855501 (E_RNA) where: Base-Base interactions energy: -455.455 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.004 local terms energy: -156.396457 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -610.801189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233792 (E_RNA) where: Base-Base interactions energy: -456.661 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.135 local terms energy: -154.437923 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.677 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -600.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801851 (E_RNA) where: Base-Base interactions energy: -462.002 where: short stacking energy: -183.422 Base-Backbone interact. energy: -0.001 local terms energy: -138.799094 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.122 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -599.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616803 (E_RNA) where: Base-Base interactions energy: -453.115 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.290 local terms energy: -146.211532 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -586.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736086 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.590 local terms energy: -144.172699 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -591.280577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555092 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.002 local terms energy: -141.541827 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -576.441049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628297 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -140.817555 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -556.418156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437194 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.006 local terms energy: -146.387738 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -621.971085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134308 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.004 local terms energy: -164.707642 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.650 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -623.433557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.433557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.625152 (E_RNA) where: Base-Base interactions energy: -457.909 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.576 local terms energy: -165.140764 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -49.731 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -624.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.153997 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -180.753 Base-Backbone interact. energy: -0.000 local terms energy: -160.225589 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.004 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -602.653758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840543 (E_RNA) where: Base-Base interactions energy: -451.456 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.000 local terms energy: -151.974132 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -598.971517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275238 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.002 local terms energy: -151.935577 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -578.355627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540937 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.004 local terms energy: -144.129396 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -47.765 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -579.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653864 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.001 local terms energy: -143.614850 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -573.665350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.665350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280707 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.003 local terms energy: -139.506881 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.116 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -568.013410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270217 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.247 local terms energy: -137.522607 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -561.947780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123483 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.004 local terms energy: -136.201578 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -623.017935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.017935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166597 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.281 local terms energy: -159.410664 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.940 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: 316 Temperature: 0.950000 Total energy: -628.707612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.707612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.861194 (E_RNA) where: Base-Base interactions energy: -460.362 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.003 local terms energy: -168.496453 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -609.052263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329687 (E_RNA) where: Base-Base interactions energy: -451.935 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.046 local terms energy: -157.686676 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -614.532500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705986 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.246 local terms energy: -163.892632 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -614.300198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.300198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.761277 (E_RNA) where: Base-Base interactions energy: -454.528 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.232158 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.515 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -596.895632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430438 (E_RNA) where: Base-Base interactions energy: -449.426 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.064 local terms energy: -147.939804 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -590.329048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713578 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.005 local terms energy: -146.242089 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -570.705386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206595 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.241 local terms energy: -139.151272 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -565.409485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810953 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.298 local terms energy: -132.869865 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -557.183424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553687 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.004 local terms energy: -138.372231 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -627.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742367 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.252 local terms energy: -165.407500 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -611.544209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.544209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837119 (E_RNA) where: Base-Base interactions energy: -452.881 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.002 local terms energy: -158.954016 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.816 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -615.906480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.906480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.090981 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.000 local terms energy: -155.681048 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -608.271677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402265 (E_RNA) where: Base-Base interactions energy: -457.144 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.633 local terms energy: -150.625390 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -604.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187278 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.641605 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.501 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: 317 Temperature: 1.150000 Total energy: -605.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116112 (E_RNA) where: Base-Base interactions energy: -456.262 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.289 local terms energy: -150.985159 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -587.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755540 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.506143 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -561.613420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612439 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.285 local terms energy: -136.959296 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -49.385 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: 317 Temperature: 1.300000 Total energy: -571.933726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265503 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.015 local terms energy: -133.674999 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -569.404256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680467 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -137.004159 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -46.356 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -626.826102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.826102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.019837 (E_RNA) where: Base-Base interactions energy: -460.210 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.001 local terms energy: -166.809405 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.161 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -611.900601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001669 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -176.199 Base-Backbone interact. energy: -0.009 local terms energy: -157.294584 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.920 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -616.971502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.095962 (E_RNA) where: Base-Base interactions energy: -454.187 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.000 local terms energy: -162.908308 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -607.316126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948145 (E_RNA) where: Base-Base interactions energy: -454.603 where: short stacking energy: -178.769 Base-Backbone interact. energy: -0.002 local terms energy: -153.343917 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.773 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.602235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809748 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.004 local terms energy: -158.058591 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -592.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987629 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -152.392111 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -593.590793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050928 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.042 local terms energy: -145.728249 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.123 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -572.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773400 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.042 local terms energy: -141.183238 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.715 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -576.642588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919437 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.742 local terms energy: -144.181798 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -557.353075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.353075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668295 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.003 local terms energy: -128.352076 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -623.611245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.788756 (E_RNA) where: Base-Base interactions energy: -459.354 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.001 local terms energy: -164.478720 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -627.507286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.507286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.682313 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.001 local terms energy: -168.259122 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -612.143949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.392463 (E_RNA) where: Base-Base interactions energy: -459.323 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.042 local terms energy: -153.027319 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -601.669571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754547 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.000 local terms energy: -149.485502 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -602.412396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663099 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.123 local terms energy: -152.140253 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.386 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -590.557981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885007 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.298 local terms energy: -153.010551 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -592.909235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120153 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -152.355686 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -575.430834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689870 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.004 local terms energy: -151.019577 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -562.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099567 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.158 local terms energy: -139.712291 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -559.191543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557852 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.000 local terms energy: -139.415093 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -629.807789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.807789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.278853 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.000 local terms energy: -166.626174 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.563 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: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -629.586841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.763200 (E_RNA) where: Base-Base interactions energy: -471.270 where: short stacking energy: -180.730 Base-Backbone interact. energy: -0.001 local terms energy: -159.134949 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -600.032120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223156 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.041 local terms energy: -147.853201 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -608.757818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.107457 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.002 local terms energy: -156.064897 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -599.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089833 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.000 local terms energy: -160.167122 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -592.037080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249751 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.631 local terms energy: -145.724973 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -617.606264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.606264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206684 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -178.555 Base-Backbone interact. energy: -0.001 local terms energy: -159.814734 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.600 (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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -564.806693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294564 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.006 local terms energy: -145.744769 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -46.776 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -576.043271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243336 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.003 local terms energy: -145.756021 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -559.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372296 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.043 local terms energy: -148.364109 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -631.441900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.547333 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.068 local terms energy: -170.430904 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -622.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.484064 (E_RNA) where: Base-Base interactions energy: -465.771 where: short stacking energy: -178.905 Base-Backbone interact. energy: -0.001 local terms energy: -156.712714 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.701 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -608.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401540 (E_RNA) where: Base-Base interactions energy: -456.862 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.001 local terms energy: -151.538111 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -617.998281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.998281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132834 (E_RNA) where: Base-Base interactions energy: -457.964 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.174 local terms energy: -159.994045 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -592.198840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326299 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -151.208870 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -587.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580056 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.496165 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -575.251505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715070 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -167.042 Base-Backbone interact. energy: 2.006 local terms energy: -133.436656 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -571.158945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591527 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.788 local terms energy: -132.691422 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -566.757029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200976 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.010 local terms energy: -150.298612 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -549.092439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630102 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.544 local terms energy: -132.195944 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -623.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.015581 (E_RNA) where: Base-Base interactions energy: -459.216 where: short stacking energy: -180.231 Base-Backbone interact. energy: -0.002 local terms energy: -164.797608 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.471 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -621.106905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.106905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.254788 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.001 local terms energy: -155.414205 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.127 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: 322 Temperature: 1.000000 Total energy: -616.723348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.723348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.011998 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.397696 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -617.066953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737256 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.411 local terms energy: -173.501367 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.670 (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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -598.650109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.787448 (E_RNA) where: Base-Base interactions energy: -450.750 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.001 local terms energy: -148.035977 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -591.472810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878801 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.002 local terms energy: -148.910243 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -588.662753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410916 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.122 local terms energy: -144.069220 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -568.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663425 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.001 local terms energy: -138.141641 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -547.097602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654992 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.004 local terms energy: -115.059097 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -47.193 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -541.075229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735569 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.015 local terms energy: -131.977287 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -620.495830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.495830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.883728 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.292 local terms energy: -175.617494 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.166 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -625.245454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.245454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.380236 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.488 local terms energy: -168.676451 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -51.742 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -612.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.984306 (E_RNA) where: Base-Base interactions energy: -452.359 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.029 local terms energy: -160.596607 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -611.883186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.910058 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.698829 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -597.381370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716712 (E_RNA) where: Base-Base interactions energy: -448.053 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.000 local terms energy: -149.663257 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -48.199 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -601.146770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215381 (E_RNA) where: Base-Base interactions energy: -460.155 where: short stacking energy: -176.219 Base-Backbone interact. energy: -0.001 local terms energy: -141.059472 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -582.626825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955226 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.008 local terms energy: -149.380534 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -581.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947488 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.157 local terms energy: -143.724783 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -546.969831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725429 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.261 local terms energy: -129.418464 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -556.117921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714524 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -133.373133 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -631.627367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.627367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.801463 (E_RNA) where: Base-Base interactions energy: -463.592 where: short stacking energy: -183.507 Base-Backbone interact. energy: -0.000 local terms energy: -168.776110 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -616.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.217245 (E_RNA) where: Base-Base interactions energy: -463.060 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.165 local terms energy: -152.991845 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -612.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473666 (E_RNA) where: Base-Base interactions energy: -455.541 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.123 local terms energy: -156.809705 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.810 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -608.593453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732346 (E_RNA) where: Base-Base interactions energy: -455.000 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.896 local terms energy: -152.836899 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432863 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.279 local terms energy: -152.412880 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -597.999545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168822 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.001 local terms energy: -147.455073 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -576.311756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875464 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.128 local terms energy: -133.123193 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -568.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248864 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.002 local terms energy: -128.452801 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.577 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -579.015068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339429 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -170.965 Base-Backbone interact. energy: 0.530 local terms energy: -146.614126 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.266 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -563.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746755 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.017 local terms energy: -127.813507 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -627.068240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.068240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.430717 (E_RNA) where: Base-Base interactions energy: -462.465 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.000 local terms energy: -165.003718 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -621.856029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.031563 (E_RNA) where: Base-Base interactions energy: -466.589 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.001 local terms energy: -155.441802 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.994 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -605.834238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255148 (E_RNA) where: Base-Base interactions energy: -454.968 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.004 local terms energy: -151.283349 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -594.558576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985734 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.037 local terms energy: -151.670403 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -589.611247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897296 (E_RNA) where: Base-Base interactions energy: -449.092 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.042 local terms energy: -140.763384 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -594.720223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134915 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.010 local terms energy: -148.456453 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -592.833126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387076 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.001 local terms energy: -149.912676 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -589.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495695 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.127 local terms energy: -153.447495 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -561.937850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.937850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.322609 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.002 local terms energy: -148.064199 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -564.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389074 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.005 local terms energy: -146.016188 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -637.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.906767 (E_RNA) where: Base-Base interactions energy: -466.126 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.000 local terms energy: -172.402956 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -631.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.815578 (E_RNA) where: Base-Base interactions energy: -463.622 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.290 local terms energy: -167.904024 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.449 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -613.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.235473 (E_RNA) where: Base-Base interactions energy: -449.530 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.002 local terms energy: -163.703103 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -606.068885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500391 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.164 local terms energy: -155.467486 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.138 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: 326 Temperature: 1.100000 Total energy: -607.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429261 (E_RNA) where: Base-Base interactions energy: -444.946 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.072 local terms energy: -162.410813 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -586.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167523 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.007 local terms energy: -146.462918 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -581.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622725 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.003 local terms energy: -132.855665 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.508 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -589.257761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546271 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.001 local terms energy: -151.407509 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.163 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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -566.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748028 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.012 local terms energy: -143.996234 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -556.357812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753673 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.006 local terms energy: -142.095732 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -45.184 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -633.931587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.931587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.151836 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.000 local terms energy: -170.137562 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.101 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -611.010060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819023 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.001 local terms energy: -157.390187 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -608.864305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347732 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.240 local terms energy: -157.900905 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.098 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -611.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.583039 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -177.274 Base-Backbone interact. energy: 0.216 local terms energy: -155.663100 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.119 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -603.664036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904483 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -178.393 Base-Backbone interact. energy: -0.125 local terms energy: -154.795475 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -593.989220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827705 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.000 local terms energy: -146.289380 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.203 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -589.269280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671053 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.002 local terms energy: -142.337296 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -576.665609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769024 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.282 local terms energy: -139.876229 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -577.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154219 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -144.374365 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -559.281309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.732377 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.000 local terms energy: -133.045087 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -628.180212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.180212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.329099 (E_RNA) where: Base-Base interactions energy: -461.084 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.001 local terms energy: -167.243945 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -52.394 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -626.529914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.529914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.754043 (E_RNA) where: Base-Base interactions energy: -462.675 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.387378 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -617.182303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.182303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.396152 (E_RNA) where: Base-Base interactions energy: -460.633 where: short stacking energy: -178.290 Base-Backbone interact. energy: -0.157 local terms energy: -157.823085 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -601.780558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043862 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.282 local terms energy: -141.824911 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.226 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: 328 Temperature: 1.100000 Total energy: -604.080901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541196 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.000 local terms energy: -159.099373 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -588.806445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222648 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.041 local terms energy: -153.203569 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.316 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -585.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642606 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.129 local terms energy: -151.904140 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.620 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -589.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612285 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.023 local terms energy: -146.904438 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -579.067676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510975 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.649771 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -572.962834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390506 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.158 local terms energy: -137.222578 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -631.070188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.773169 (E_RNA) where: Base-Base interactions energy: -464.827 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.946056 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.347 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -621.433485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.433485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.573727 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.297 local terms energy: -166.886660 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -614.204343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340614 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.239 local terms energy: -159.853527 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.374 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -612.273740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609781 (E_RNA) where: Base-Base interactions energy: -453.922 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.000 local terms energy: -158.728405 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.336 (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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -599.030925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304433 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.042 local terms energy: -154.105199 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -586.747525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096281 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -147.577231 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.147 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -576.256062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.725175 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -163.718 Base-Backbone interact. energy: 0.389 local terms energy: -136.983690 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.467 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -583.442038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685398 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.004 local terms energy: -158.979938 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -568.223187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480221 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.004 local terms energy: -145.856608 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -575.255630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859964 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.004 local terms energy: -138.651851 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.580 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -626.317073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.317073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.814978 (E_RNA) where: Base-Base interactions energy: -465.855 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.612148 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -624.115551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.115551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.450804 (E_RNA) where: Base-Base interactions energy: -461.755 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.041 local terms energy: -162.654331 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.114 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -616.018181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.018181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.301166 (E_RNA) where: Base-Base interactions energy: -447.676 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.004 local terms energy: -169.282454 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -611.448671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969658 (E_RNA) where: Base-Base interactions energy: -448.513 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.122 local terms energy: -163.334580 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.089 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -590.251398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598358 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.003 local terms energy: -140.232043 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -595.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792930 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.002 local terms energy: -152.327907 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -46.950 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -589.649205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851664 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.004 local terms energy: -144.806098 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -593.436393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858882 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.095 local terms energy: -156.255639 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -582.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959607 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.598 local terms energy: -148.697363 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -571.788651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249194 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -133.781897 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -631.490650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.490650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.902000 (E_RNA) where: Base-Base interactions energy: -464.863 where: short stacking energy: -179.930 Base-Backbone interact. energy: -0.000 local terms energy: -167.038866 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.368 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -620.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.350080 (E_RNA) where: Base-Base interactions energy: -458.776 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.631 local terms energy: -160.943461 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -620.186018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.186018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.554951 (E_RNA) where: Base-Base interactions energy: -456.879 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.003 local terms energy: -163.691791 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -610.710583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.710583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922283 (E_RNA) where: Base-Base interactions energy: -456.466 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.042 local terms energy: -154.413462 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -593.984839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457221 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.002 local terms energy: -160.910978 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.226 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -592.389857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766446 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -152.907937 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.728 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -588.913241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241430 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.785947 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -599.560719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937748 (E_RNA) where: Base-Base interactions energy: -451.833 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -148.103544 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -580.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874692 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.003 local terms energy: -140.604989 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -549.412674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292402 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.002 local terms energy: -131.805328 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -45.751 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -624.181870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.181870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.441919 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.000 local terms energy: -173.616527 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -632.438634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.438634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.669299 (E_RNA) where: Base-Base interactions energy: -460.814 where: short stacking energy: -178.586 Base-Backbone interact. energy: -0.000 local terms energy: -173.769519 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -619.826806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.826806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.029427 (E_RNA) where: Base-Base interactions energy: -452.390 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.001 local terms energy: -167.689665 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -602.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126687 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.171844 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -600.909903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998895 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.004 local terms energy: -153.468757 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -592.137604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524765 (E_RNA) where: Base-Base interactions energy: -451.242 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.002 local terms energy: -141.281132 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.326 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -599.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.944103 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.000 local terms energy: -159.729459 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -589.980734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417836 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -145.717639 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.392 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -576.384611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627275 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.090 local terms energy: -148.365851 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -573.690602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922220 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -141.371025 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.128 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -628.838792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.077961 (E_RNA) where: Base-Base interactions energy: -473.433 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.211 local terms energy: -155.433617 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -624.216029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.216029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.608873 (E_RNA) where: Base-Base interactions energy: -456.152 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.001 local terms energy: -169.244047 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -618.827057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.827057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973847 (E_RNA) where: Base-Base interactions energy: -463.812 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.124 local terms energy: -155.905507 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -607.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992046 (E_RNA) where: Base-Base interactions energy: -446.935 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.012 local terms energy: -163.798833 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -603.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903200 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.122 local terms energy: -159.055241 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -601.083718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259679 (E_RNA) where: Base-Base interactions energy: -456.450 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.004 local terms energy: -144.805269 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -49.766 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: 333 Temperature: 1.200000 Total energy: -584.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883732 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.006 local terms energy: -148.410226 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.151 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -584.547500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122169 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -148.667824 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.958 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -565.764627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380274 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.725 local terms energy: -137.587312 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -47.292 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -562.614570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974666 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.001 local terms energy: -146.379723 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.733 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: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -629.689131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.689131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.806607 (E_RNA) where: Base-Base interactions energy: -461.362 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.439 local terms energy: -168.005688 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.491 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -627.062458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.062458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.163515 (E_RNA) where: Base-Base interactions energy: -465.456 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.002 local terms energy: -161.705409 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.813 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -612.101748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339977 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.008 local terms energy: -156.950288 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -608.667389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155141 (E_RNA) where: Base-Base interactions energy: -455.516 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.006 local terms energy: -153.633609 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -600.042639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446520 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.002 local terms energy: -154.790245 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.260 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -591.945569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222061 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.006616 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -578.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668893 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.025 local terms energy: -151.699700 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.014 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -592.657154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981325 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.666602 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -568.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579072 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.962 local terms energy: -138.667086 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -560.324235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759048 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.175 local terms energy: -136.049379 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -46.490 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -632.721390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.721390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.106758 (E_RNA) where: Base-Base interactions energy: -463.537 where: short stacking energy: -176.807 Base-Backbone interact. energy: -0.044 local terms energy: -169.525875 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -622.474822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.822296 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -177.973 Base-Backbone interact. energy: -0.005 local terms energy: -161.506766 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -629.694276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.694276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811301 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -176.235 Base-Backbone interact. energy: 0.382 local terms energy: -173.472242 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -612.704517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047398 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.124 local terms energy: -161.874816 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -601.029573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444297 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.279 local terms energy: -152.576064 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -593.127856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285834 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.587 local terms energy: -155.956560 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.640 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -593.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165155 (E_RNA) where: Base-Base interactions energy: -452.953 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.006 local terms energy: -141.206436 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -582.673680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423901 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -143.353030 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.000 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -590.030082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752193 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -152.424612 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -559.828267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533297 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.038 local terms energy: -142.379002 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.189 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -627.489206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.489206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.659918 (E_RNA) where: Base-Base interactions energy: -465.550 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.046 local terms energy: -162.063198 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.216 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -623.158664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.158664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429457 (E_RNA) where: Base-Base interactions energy: -455.858 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.041 local terms energy: -167.529611 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.638 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -620.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165675 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.002 local terms energy: -167.954658 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -606.767412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879725 (E_RNA) where: Base-Base interactions energy: -455.278 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.004 local terms energy: -151.598438 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -592.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600634 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.124 local terms energy: -155.539426 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.006 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -598.040899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299671 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.201696 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -584.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891335 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.222 local terms energy: -152.110252 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -586.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817262 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.010 local terms energy: -149.816597 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.640 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -571.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690874 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.595 local terms energy: -143.970061 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -570.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217676 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.178 local terms energy: -135.275256 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -637.038982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.038982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.133638 (E_RNA) where: Base-Base interactions energy: -470.081 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.002 local terms energy: -167.050758 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -619.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299301 (E_RNA) where: Base-Base interactions energy: -459.181 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.167 local terms energy: -160.951572 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.618 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -617.104623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.226455 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -177.983 Base-Backbone interact. energy: -0.000 local terms energy: -163.436547 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -612.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.424480 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.329 local terms energy: -150.198610 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.754 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -604.947929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066241 (E_RNA) where: Base-Base interactions energy: -458.815 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.018 local terms energy: -146.233156 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -605.355861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.582940 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.244 local terms energy: -153.688154 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -51.433 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -587.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244589 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -155.314731 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -597.596204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019803 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.495 local terms energy: -139.490963 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.238 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -575.483169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881176 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.006 local terms energy: -145.956832 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -48.166 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -567.270831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394930 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -142.752297 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -44.585 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -631.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.586096 (E_RNA) where: Base-Base interactions energy: -455.259 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.164 local terms energy: -176.162627 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -624.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.048654 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.280 local terms energy: -160.014787 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -612.925314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.925314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094903 (E_RNA) where: Base-Base interactions energy: -447.672 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.002 local terms energy: -165.421404 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -607.382737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.382737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.587003 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.425091 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -600.914095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200918 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.238 local terms energy: -156.244851 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.700 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -612.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560980 (E_RNA) where: Base-Base interactions energy: -449.515 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.005 local terms energy: -163.041187 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -592.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613074 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.001 local terms energy: -145.488747 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -571.479420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763310 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -134.060863 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -567.248955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718794 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.000 local terms energy: -145.118142 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -554.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939387 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -128.076028 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -630.293966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.293966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.620120 (E_RNA) where: Base-Base interactions energy: -462.041 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.001 local terms energy: -168.578989 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.922 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -625.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.089455 (E_RNA) where: Base-Base interactions energy: -464.559 where: short stacking energy: -178.654 Base-Backbone interact. energy: -0.329 local terms energy: -164.424670 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -620.577560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.577560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837408 (E_RNA) where: Base-Base interactions energy: -459.780 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.056655 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.633 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -598.670667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870398 (E_RNA) where: Base-Base interactions energy: -451.686 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.047 local terms energy: -147.138328 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -601.673311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975078 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.000 local terms energy: -157.281293 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.709 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -599.041813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535700 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.000 local terms energy: -153.506715 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.406 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -601.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462402 (E_RNA) where: Base-Base interactions energy: -451.003 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.004 local terms energy: -151.456225 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.394 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -582.442160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494647 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.002 local terms energy: -148.789815 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -577.532277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829118 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.006 local terms energy: -138.790503 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -554.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515604 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.036 local terms energy: -132.514964 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -45.423 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -628.449865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.449865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.566878 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.283 local terms energy: -171.713632 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -614.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748241 (E_RNA) where: Base-Base interactions energy: -460.752 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.290 local terms energy: -159.283510 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -622.689005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.689005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.911206 (E_RNA) where: Base-Base interactions energy: -462.707 where: short stacking energy: -179.842 Base-Backbone interact. energy: -0.449 local terms energy: -159.755100 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -605.334575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880338 (E_RNA) where: Base-Base interactions energy: -457.583 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.001 local terms energy: -148.297035 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.995 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -593.264421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308310 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.003 local terms energy: -149.464483 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -586.722811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884646 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.786 local terms energy: -150.403131 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -571.477973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067435 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.005 local terms energy: -136.375881 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -47.936 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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -578.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918216 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.000 local terms energy: -154.707739 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -578.670900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136612 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -139.809494 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -47.816 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -554.527325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342246 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.042 local terms energy: -149.061256 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -630.129736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.129736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.493452 (E_RNA) where: Base-Base interactions energy: -464.417 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.289 local terms energy: -165.787057 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -625.205204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.205204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.281968 (E_RNA) where: Base-Base interactions energy: -461.965 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.041 local terms energy: -163.275418 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -613.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446859 (E_RNA) where: Base-Base interactions energy: -460.861 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.647176 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -604.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.371653 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.245 local terms energy: -158.046292 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -604.101564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336528 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.004 local terms energy: -163.105635 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.932 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: 341 Temperature: 1.150000 Total energy: -589.692138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128308 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.019 local terms energy: -144.023367 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -588.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271240 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.367 local terms energy: -149.567769 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -587.168257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530926 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.041 local terms energy: -160.177394 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -49.410 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -567.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968628 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.003 local terms energy: -131.314627 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -3.680 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -562.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267865 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.003 local terms energy: -133.088840 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -627.471191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.471191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663456 (E_RNA) where: Base-Base interactions energy: -462.886 where: short stacking energy: -177.530 Base-Backbone interact. energy: -0.239 local terms energy: -164.814017 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -621.103492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.103492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.386778 (E_RNA) where: Base-Base interactions energy: -464.366 where: short stacking energy: -181.667 Base-Backbone interact. energy: -0.002 local terms energy: -157.018909 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.460 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: 342 Temperature: 1.000000 Total energy: -618.744590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.744590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.009744 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -179.060 Base-Backbone interact. energy: -0.281 local terms energy: -158.024273 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -603.857427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294207 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -156.349928 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.701 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -597.915587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505693 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.042 local terms energy: -154.145422 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200833 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.295 local terms energy: -136.535215 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -45.777 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -590.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117104 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.043 local terms energy: -151.963122 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.078 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -589.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427982 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.000 local terms energy: -156.384122 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -568.097295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367268 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.510 local terms energy: -137.797533 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -579.025499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623156 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.123 local terms energy: -154.358694 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -49.324 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -631.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.539109 (E_RNA) where: Base-Base interactions energy: -458.068 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.368 local terms energy: -174.341905 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -623.033913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.033913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.472790 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.043 local terms energy: -162.530840 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -618.381450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646732 (E_RNA) where: Base-Base interactions energy: -461.799 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.001 local terms energy: -156.846362 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.517 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -607.157404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171179 (E_RNA) where: Base-Base interactions energy: -451.708 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.212 local terms energy: -155.251861 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -604.952871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207400 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.079 local terms energy: -160.140799 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -598.845842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013711 (E_RNA) where: Base-Base interactions energy: -452.616 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.003 local terms energy: -146.435082 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -575.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091687 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.003 local terms energy: -141.196483 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -46.551 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -587.746577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205139 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.123 local terms energy: -158.123065 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.055 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -566.335434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862069 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -160.804 Base-Backbone interact. energy: 0.027 local terms energy: -145.507580 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -47.459 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -574.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810736 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -159.928 Base-Backbone interact. energy: 1.782 local terms energy: -139.122383 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -632.744386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.744386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.868760 (E_RNA) where: Base-Base interactions energy: -465.091 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.282 local terms energy: -167.993608 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -620.221520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286323 (E_RNA) where: Base-Base interactions energy: -461.998 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.001 local terms energy: -158.910740 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -610.741656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.741656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880167 (E_RNA) where: Base-Base interactions energy: -457.192 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.000 local terms energy: -153.687769 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -612.673317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803837 (E_RNA) where: Base-Base interactions energy: -457.266 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.005 local terms energy: -155.533506 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -613.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933472 (E_RNA) where: Base-Base interactions energy: -457.987 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.001 local terms energy: -157.871017 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -603.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985021 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.290 local terms energy: -158.701032 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.050 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -588.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011490 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.752 local terms energy: -145.624160 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -581.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266683 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.090 local terms energy: -137.616104 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -50.842 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -568.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066202 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.122 local terms energy: -136.679387 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -553.786428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511587 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -161.473 Base-Backbone interact. energy: 2.337 local terms energy: -134.181630 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -628.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.654284 (E_RNA) where: Base-Base interactions energy: -463.512 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.003 local terms energy: -165.138633 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.218 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -619.649151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.649151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.976870 (E_RNA) where: Base-Base interactions energy: -460.077 where: short stacking energy: -176.846 Base-Backbone interact. energy: -0.000 local terms energy: -159.899173 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.986 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -615.053877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.053877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220244 (E_RNA) where: Base-Base interactions energy: -459.738 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.480744 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -611.508163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.508163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.966364 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.002 local terms energy: -159.887764 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -615.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.598052 (E_RNA) where: Base-Base interactions energy: -453.739 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -161.858220 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -592.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321349 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.239 local terms energy: -137.318311 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -583.539476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859043 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -141.269441 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -48.418 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -591.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282608 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.000 local terms energy: -150.375293 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.816 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -571.831984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158107 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.009 local terms energy: -148.828041 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -557.856140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190933 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.494 local terms energy: -135.108044 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -628.784025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.784025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.933867 (E_RNA) where: Base-Base interactions energy: -456.733 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.280 local terms energy: -171.921481 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -622.081673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.081673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257630 (E_RNA) where: Base-Base interactions energy: -456.442 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.001 local terms energy: -165.814536 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.463 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: 346 Temperature: 1.000000 Total energy: -612.161453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853825 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.001 local terms energy: -165.697627 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -614.304833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.304833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546759 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.981124 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.620 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -607.893043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341311 (E_RNA) where: Base-Base interactions energy: -452.629 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.122 local terms energy: -155.589958 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.760 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -591.703324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883580 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -142.920380 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -594.941912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196439 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.191992 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -579.268978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378965 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.002 local terms energy: -133.272323 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -573.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612966 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.004 local terms energy: -138.385289 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -571.259769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927855 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.002 local terms energy: -146.487996 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -632.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.653718 (E_RNA) where: Base-Base interactions energy: -459.983 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.043 local terms energy: -173.193274 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -625.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.020073 (E_RNA) where: Base-Base interactions energy: -465.455 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.041 local terms energy: -160.524080 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -614.039795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156661 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.480856 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -596.931108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091968 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.043 local terms energy: -157.251383 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -603.059449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563007 (E_RNA) where: Base-Base interactions energy: -453.913 where: short stacking energy: -177.724 Base-Backbone interact. energy: -0.295 local terms energy: -149.354593 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -588.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612317 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.012 local terms energy: -158.638580 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -582.914949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.914949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206284 (E_RNA) where: Base-Base interactions energy: -449.396 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.001 local terms energy: -133.809305 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -578.995504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.995504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439966 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.043 local terms energy: -145.248953 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.053 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -581.851087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269377 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.001 local terms energy: -137.600579 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -558.027572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.548361 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.240 local terms energy: -131.192515 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -643.394060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.394060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.519854 (E_RNA) where: Base-Base interactions energy: -473.207 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.001 local terms energy: -170.311954 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -621.140408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.325143 (E_RNA) where: Base-Base interactions energy: -454.250 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.085 local terms energy: -166.990181 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -610.543134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689457 (E_RNA) where: Base-Base interactions energy: -456.938 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.083 local terms energy: -153.667884 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -623.067753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.427385 (E_RNA) where: Base-Base interactions energy: -458.593 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.330 local terms energy: -164.504069 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -49.403 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -602.134151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.134151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.294895 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.043 local terms energy: -153.702662 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -49.179 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -606.224329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331329 (E_RNA) where: Base-Base interactions energy: -454.613 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.716214 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -577.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663915 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.302 local terms energy: -148.978074 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -579.421467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953117 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.002 local terms energy: -150.470895 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -46.419 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -572.138023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492633 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.006 local terms energy: -138.857620 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -566.162278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795796 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -135.488657 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -630.193505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.413917 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -180.091 Base-Backbone interact. energy: -0.157 local terms energy: -158.050079 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.100 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -619.979918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.979918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.459379 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.295 local terms energy: -165.568645 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -620.421647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663844 (E_RNA) where: Base-Base interactions energy: -460.965 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.575 local terms energy: -159.124040 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -621.591518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.813736 (E_RNA) where: Base-Base interactions energy: -463.509 where: short stacking energy: -179.474 Base-Backbone interact. energy: -0.007 local terms energy: -158.297520 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.893 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -614.771697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871960 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.177 local terms energy: -156.048003 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -581.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068541 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.623 local terms energy: -151.109678 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -588.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512746 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.042 local terms energy: -150.189141 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -588.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535569 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -147.739791 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -571.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243993 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.025 local terms energy: -149.615040 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -580.212388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373623 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.447 local terms energy: -146.125692 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -631.317164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.317164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.442073 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.002 local terms energy: -171.962714 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.092 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -617.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787206 (E_RNA) where: Base-Base interactions energy: -452.878 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.291 local terms energy: -164.618102 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -610.889618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.289278 (E_RNA) where: Base-Base interactions energy: -451.230 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.003 local terms energy: -160.055930 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -51.651 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -617.374301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.511727 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.738361 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -596.516757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606091 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.278 local terms energy: -149.101139 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -586.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486747 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.281 local terms energy: -144.452531 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -591.627740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107827 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -146.461713 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -582.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193768 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.122 local terms energy: -142.211315 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.137 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -580.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291141 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.010 local terms energy: -144.507726 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.767 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -557.212678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671779 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.126 local terms energy: -139.327273 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -630.440679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.440679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.790727 (E_RNA) where: Base-Base interactions energy: -468.232 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.557614 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.041 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -622.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515120 (E_RNA) where: Base-Base interactions energy: -458.781 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.157 local terms energy: -163.577252 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -613.507024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.726824 (E_RNA) where: Base-Base interactions energy: -454.170 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.001 local terms energy: -159.555656 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -606.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852670 (E_RNA) where: Base-Base interactions energy: -456.669 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.257 local terms energy: -149.926955 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -608.274832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.639429 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -170.110 Base-Backbone interact. energy: -1.162 local terms energy: -163.847885 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -600.303439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525668 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.606 local terms energy: -160.430779 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -583.046935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231344 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.042 local terms energy: -151.328655 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -583.580482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912259 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -155.331389 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -572.459928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742823 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.007 local terms energy: -128.424104 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -564.151261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.151261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599017 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.164 local terms energy: -132.745923 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -632.210806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.210806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.502221 (E_RNA) where: Base-Base interactions energy: -464.192 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.584 local terms energy: -167.726307 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.010 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -626.508406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.508406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.679536 (E_RNA) where: Base-Base interactions energy: -463.308 where: short stacking energy: -179.325 Base-Backbone interact. energy: -0.006 local terms energy: -163.365787 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -613.053117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429496 (E_RNA) where: Base-Base interactions energy: -452.997 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.122 local terms energy: -160.310270 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.552 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -611.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.851446 (E_RNA) where: Base-Base interactions energy: -454.125 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.725507 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -598.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080919 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.176 local terms energy: -156.548157 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -589.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143687 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.001 local terms energy: -146.396401 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -48.733 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -596.573690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768133 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.043 local terms energy: -157.273405 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -576.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052797 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -143.487654 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -581.600233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075523 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -146.508814 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -575.575595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929648 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -136.754881 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -627.314038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.314038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.493655 (E_RNA) where: Base-Base interactions energy: -468.407 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.001 local terms energy: -160.115440 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -618.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.257478 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.475132 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -608.686920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915554 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.001 local terms energy: -159.150039 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.996 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -593.125437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639185 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.005 local terms energy: -151.524049 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.712 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -607.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437009 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.387 local terms energy: -164.244927 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -589.893107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301693 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.011 local terms energy: -159.178031 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -586.252049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510918 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.748877 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -563.015541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.415748 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.009 local terms energy: -135.718661 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -578.056139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880170 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.637 local terms energy: -145.487275 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -574.050475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550936 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.004 local terms energy: -139.074027 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -631.881364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.137455 (E_RNA) where: Base-Base interactions energy: -469.933 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.202704 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -615.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615063 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.243 local terms energy: -155.668319 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -607.443725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779574 (E_RNA) where: Base-Base interactions energy: -450.934 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.122 local terms energy: -156.723266 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -50.887 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -606.971334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423438 (E_RNA) where: Base-Base interactions energy: -457.748 where: short stacking energy: -178.190 Base-Backbone interact. energy: -0.339 local terms energy: -149.336293 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.558 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -601.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437885 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -176.752 Base-Backbone interact. energy: -0.015 local terms energy: -147.693193 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -593.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446591 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.575 local terms energy: -154.925096 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.652 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -584.311975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471456 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.739 local terms energy: -145.130032 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -576.556520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982257 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -170.196 Base-Backbone interact. energy: -1.328 local terms energy: -139.042445 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -576.248099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.248099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309205 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.001 local terms energy: -137.231432 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -564.364284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952826 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.036 local terms energy: -130.867794 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -47.460 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -634.869371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.869371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.920335 (E_RNA) where: Base-Base interactions energy: -470.494 where: short stacking energy: -179.550 Base-Backbone interact. energy: -0.000 local terms energy: -164.425918 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -613.910830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992976 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.002 local terms energy: -153.571880 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -616.847395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.847395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061995 (E_RNA) where: Base-Base interactions energy: -453.557 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.156 local terms energy: -163.349352 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.840 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: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -610.475730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616925 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.575 local terms energy: -157.987233 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -594.534445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637943 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.002 local terms energy: -149.966194 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -594.456740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123295 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.036 local terms energy: -157.469064 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -586.928743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625103 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.891 local terms energy: -143.357340 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -572.036790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274162 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.005 local terms energy: -139.613973 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -563.570200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834027 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.003 local terms energy: -135.496161 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -567.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729480 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.242 local terms energy: -142.470841 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -627.830639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.830639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069159 (E_RNA) where: Base-Base interactions energy: -465.814 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.376740 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.239 (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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -622.496406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.496406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640525 (E_RNA) where: Base-Base interactions energy: -461.166 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.286 local terms energy: -161.188974 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.298 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -617.907444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.907444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.100238 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.167 local terms energy: -165.204310 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -603.787047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203183 (E_RNA) where: Base-Base interactions energy: -449.864 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.322 local terms energy: -154.017715 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -601.165550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466393 (E_RNA) where: Base-Base interactions energy: -444.999 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.518 local terms energy: -155.949259 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.752398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403992 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.055 local terms energy: -150.301357 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.608 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -583.194601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664979 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.003 local terms energy: -152.324193 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -577.594468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066552 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.335 local terms energy: -135.487031 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.334 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: 356 Temperature: 1.300000 Total energy: -567.849288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364033 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.008 local terms energy: -140.673757 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -565.737354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861528 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.044 local terms energy: -143.459257 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -636.546739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.121492 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.001 local terms energy: -169.102779 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -52.637 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -613.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306406 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -176.473 Base-Backbone interact. energy: -0.244 local terms energy: -157.764348 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -611.677728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.677728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751875 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.002 local terms energy: -161.530968 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -603.561030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867057 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.618 local terms energy: -153.038875 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.386 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -605.369168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448326 (E_RNA) where: Base-Base interactions energy: -449.683 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.005 local terms energy: -155.760170 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -599.260306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500378 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.041 local terms energy: -153.822321 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -579.332801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455821 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.007 local terms energy: -142.246694 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -576.204026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695086 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -170.204 Base-Backbone interact. energy: 0.266 local terms energy: -143.519891 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -576.404610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726669 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.002 local terms energy: -133.691961 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -556.682121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498489 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.004 local terms energy: -133.962599 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -45.431 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -637.142940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.142940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.548588 (E_RNA) where: Base-Base interactions energy: -464.110 where: short stacking energy: -181.265 Base-Backbone interact. energy: -0.001 local terms energy: -173.437717 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -610.498888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.498888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582030 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.002 local terms energy: -157.182883 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -608.231334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561842 (E_RNA) where: Base-Base interactions energy: -453.221 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.339393 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.254 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: 358 Temperature: 1.050000 Total energy: -601.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630053 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.316429 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -597.859167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358336 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.281 local terms energy: -150.519151 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -46.534 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: 358 Temperature: 1.150000 Total energy: -596.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847765 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.003 local terms energy: -151.097513 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -585.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897249 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.012 local terms energy: -141.975136 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -568.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994536 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.024 local terms energy: -143.115810 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -49.544 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -582.448500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836041 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.145 local terms energy: -146.981541 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -542.968692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.968692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.699194 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.422 local terms energy: -125.581717 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -44.322 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -637.486595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.486595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.541222 (E_RNA) where: Base-Base interactions energy: -473.083 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.280 local terms energy: -164.743488 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -623.770831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.770831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.083457 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.616669 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.163 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -620.101951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.101951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.267179 (E_RNA) where: Base-Base interactions energy: -456.122 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.144803 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -614.587908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.587908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901785 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.332007 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -609.061574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380793 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.006 local terms energy: -158.394197 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.790 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -593.692538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005381 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.003 local terms energy: -156.165654 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.990 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -589.628747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801880 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.007 local terms energy: -153.664456 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -576.265025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753420 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.002 local terms energy: -143.175306 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -568.767474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865591 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -137.712736 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.350 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -556.420208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159562 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.023 local terms energy: -138.888184 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -635.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.224444 (E_RNA) where: Base-Base interactions energy: -464.652 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.000 local terms energy: -170.571958 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -624.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528496 (E_RNA) where: Base-Base interactions energy: -458.226 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.000 local terms energy: -166.302501 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -610.237656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387685 (E_RNA) where: Base-Base interactions energy: -458.106 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.001 local terms energy: -152.281176 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -611.374894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734258 (E_RNA) where: Base-Base interactions energy: -450.863 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.156 local terms energy: -160.714643 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -607.128188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453630 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.005 local terms energy: -162.635977 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -591.331806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619194 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.056 local terms energy: -155.192308 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.119 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -588.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457675 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.041 local terms energy: -145.312159 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -576.413846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765363 (E_RNA) where: Base-Base interactions energy: -450.756 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -126.008076 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -8.962 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -579.557592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661418 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.005 local terms energy: -151.012243 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -571.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897978 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.041 local terms energy: -145.545248 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.385 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -635.300581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.300581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.719325 (E_RNA) where: Base-Base interactions energy: -461.995 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.000 local terms energy: -173.724196 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -51.240 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -620.969633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.969633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370660 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -179.112 Base-Backbone interact. energy: -0.074 local terms energy: -158.039787 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -622.002369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.002369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.525034 (E_RNA) where: Base-Base interactions energy: -457.056 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.016 local terms energy: -165.452689 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -607.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657722 (E_RNA) where: Base-Base interactions energy: -451.427 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.692 local terms energy: -155.538594 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.963 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -598.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727064 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.241 local terms energy: -158.072910 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -598.263753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422504 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.009 local terms energy: -154.564415 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -574.908720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064080 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.214 local terms energy: -138.313293 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -582.070126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145903 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.163 local terms energy: -143.690825 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -585.741455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181097 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.046 local terms energy: -155.777927 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -580.072729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447114 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.292 local terms energy: -137.438577 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -635.451993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.451993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.895849 (E_RNA) where: Base-Base interactions energy: -471.095 where: short stacking energy: -180.669 Base-Backbone interact. energy: -0.001 local terms energy: -164.799816 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.962 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -619.180550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406816 (E_RNA) where: Base-Base interactions energy: -459.783 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.000 local terms energy: -159.623627 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -635.470718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.470718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.623515 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.000 local terms energy: -168.400741 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -619.094832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.094832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.186596 (E_RNA) where: Base-Base interactions energy: -464.552 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.000 local terms energy: -154.634242 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -611.489574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.052019 (E_RNA) where: Base-Base interactions energy: -453.213 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.002 local terms energy: -158.837380 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -595.838944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242132 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.080 local terms energy: -153.217909 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -576.803740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475757 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.450 local terms energy: -146.515922 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -43.866 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -574.198379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715870 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.225 local terms energy: -143.461874 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -573.079868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397985 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.003 local terms energy: -145.163130 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -566.850284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.850284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543492 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.007 local terms energy: -137.171006 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -629.604898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.604898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.765624 (E_RNA) where: Base-Base interactions energy: -460.415 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.000 local terms energy: -169.350465 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -617.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241871 (E_RNA) where: Base-Base interactions energy: -464.978 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.009 local terms energy: -153.254799 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -47.940 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -614.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.758233 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.001 local terms energy: -153.643654 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.300 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -615.402851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.402851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659725 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -178.497 Base-Backbone interact. energy: -0.001 local terms energy: -164.069962 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -599.011284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425422 (E_RNA) where: Base-Base interactions energy: -453.303 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.005 local terms energy: -146.117280 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -592.437947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703853 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.002 local terms energy: -152.217250 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -599.237611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608668 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.009 local terms energy: -154.913881 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -579.594246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256332 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.412 local terms energy: -139.133367 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.651 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -571.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475680 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.178 local terms energy: -142.400879 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.167 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -564.445754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056036 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -147.947002 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.766 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -626.871203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.871203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.126147 (E_RNA) where: Base-Base interactions energy: -466.518 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.001 local terms energy: -160.606963 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.342 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -614.430530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703527 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.002 local terms energy: -152.873825 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.952 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -614.065656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.065656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294458 (E_RNA) where: Base-Base interactions energy: -455.317 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.976312 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.709 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -613.203820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280171 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.009 local terms energy: -165.309771 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -606.372825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827653 (E_RNA) where: Base-Base interactions energy: -448.769 where: short stacking energy: -174.201 Base-Backbone interact. energy: 0.459 local terms energy: -158.516990 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.769 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -594.566857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832840 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.004 local terms energy: -148.280543 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -589.275458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551793 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.001 local terms energy: -145.826879 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -591.968182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173933 (E_RNA) where: Base-Base interactions energy: -451.809 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.002 local terms energy: -140.363484 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -583.970562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156950 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.000 local terms energy: -153.197841 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -562.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978245 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -132.834867 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -637.211255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.211255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.285452 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -185.814 Base-Backbone interact. energy: -0.001 local terms energy: -163.097866 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -621.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214809 (E_RNA) where: Base-Base interactions energy: -464.159 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.295 local terms energy: -157.964686 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -612.246662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711229 (E_RNA) where: Base-Base interactions energy: -458.133 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.041 local terms energy: -154.537140 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.723 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -602.102258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140946 (E_RNA) where: Base-Base interactions energy: -463.643 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.086 local terms energy: -138.411332 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -605.924831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086331 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.734254 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.975 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: 365 Temperature: 1.150000 Total energy: -608.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030736 (E_RNA) where: Base-Base interactions energy: -457.155 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.005 local terms energy: -151.870475 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -580.566282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937296 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.338 local terms energy: -154.836380 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -579.650545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242151 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.002 local terms energy: -150.591097 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.065 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -574.960273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060125 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.006 local terms energy: -144.416029 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -550.071441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253786 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.002 local terms energy: -135.721504 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -624.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759919 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -166.314345 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -626.618320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.618320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.794803 (E_RNA) where: Base-Base interactions energy: -460.653 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.244 local terms energy: -165.898011 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -605.556267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.556267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819420 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.003 local terms energy: -156.038186 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -608.805689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973326 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.158 local terms energy: -157.543947 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -611.227824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342790 (E_RNA) where: Base-Base interactions energy: -460.665 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.002 local terms energy: -150.676181 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.186 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -606.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.810362 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -173.903 Base-Backbone interact. energy: 0.039 local terms energy: -149.233285 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -579.312215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694524 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.002 local terms energy: -137.199564 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -594.324033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831465 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.213 local terms energy: -162.365844 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.500 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -580.501837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139420 (E_RNA) where: Base-Base interactions energy: -445.342 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -136.262178 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -562.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327187 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.005 local terms energy: -142.992210 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -629.693446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.693446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.135576 (E_RNA) where: Base-Base interactions energy: -461.673 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.001 local terms energy: -168.488868 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -623.093342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.093342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.677529 (E_RNA) where: Base-Base interactions energy: -459.785 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.891411 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -51.221 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -621.414595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.414595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.508703 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.289 local terms energy: -161.479394 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -605.514138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.514138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808659 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -176.641 Base-Backbone interact. energy: -0.239 local terms energy: -147.908218 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -611.715602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.850569 (E_RNA) where: Base-Base interactions energy: -453.289 where: short stacking energy: -178.616 Base-Backbone interact. energy: -0.415 local terms energy: -158.146809 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -596.900539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060052 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -171.473 Base-Backbone interact. energy: 0.372 local terms energy: -144.151136 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -585.126724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382755 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.042 local terms energy: -151.111906 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -590.086767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784126 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.006 local terms energy: -163.170618 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -49.733 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -568.659346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879938 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.042 local terms energy: -139.315771 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -568.725525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975031 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.214 local terms energy: -148.068246 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -622.037853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.037853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.133158 (E_RNA) where: Base-Base interactions energy: -461.490 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.123 local terms energy: -163.492088 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -627.466959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.466959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.722919 (E_RNA) where: Base-Base interactions energy: -457.335 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.165 local terms energy: -170.222689 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -617.583565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.583565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.839902 (E_RNA) where: Base-Base interactions energy: -453.804 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.004 local terms energy: -164.031241 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -614.648369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.648369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946140 (E_RNA) where: Base-Base interactions energy: -453.364 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.000 local terms energy: -161.581417 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.677 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: 368 Temperature: 1.100000 Total energy: -595.806361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961736 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.046 local terms energy: -152.175895 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -582.075732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898306 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -169.767 Base-Backbone interact. energy: -1.083 local terms energy: -148.092967 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -596.576402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932857 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.000 local terms energy: -152.254304 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.508 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: 368 Temperature: 1.250000 Total energy: -573.329164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545334 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -133.647952 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -573.328744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910292 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.014 local terms energy: -131.407274 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -51.170 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -561.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744542 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -160.858 Base-Backbone interact. energy: 0.357 local terms energy: -136.323533 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -628.658902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.815323 (E_RNA) where: Base-Base interactions energy: -465.935 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.002 local terms energy: -166.450213 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -614.045999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.045999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195789 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.000 local terms energy: -155.229637 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -617.107612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.107612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755673 (E_RNA) where: Base-Base interactions energy: -457.065 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.574 local terms energy: -160.115959 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.628 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -610.525942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711602 (E_RNA) where: Base-Base interactions energy: -453.471 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.239273 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -598.032513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.032513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191381 (E_RNA) where: Base-Base interactions energy: -450.206 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.043 local terms energy: -147.942378 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -594.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637174 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.002 local terms energy: -153.239773 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.090 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -594.869795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302695 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.082 local terms energy: -158.592284 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -582.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613636 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.007 local terms energy: -147.739821 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -583.174344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712599 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.000 local terms energy: -147.160451 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.077 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -553.682857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080822 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -158.175 Base-Backbone interact. energy: 1.127 local terms energy: -139.736406 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -620.472394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.472394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.627157 (E_RNA) where: Base-Base interactions energy: -459.531 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.014 local terms energy: -163.128611 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -625.152012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.152012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.468340 (E_RNA) where: Base-Base interactions energy: -461.398 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.002 local terms energy: -164.068270 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.013 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -623.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.400423 (E_RNA) where: Base-Base interactions energy: -458.360 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.213 local terms energy: -164.827642 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -613.542288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823226 (E_RNA) where: Base-Base interactions energy: -449.126 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.292 local terms energy: -164.405456 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -610.847736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088014 (E_RNA) where: Base-Base interactions energy: -452.424 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.046 local terms energy: -158.618494 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -609.746587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.964248 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.594 local terms energy: -159.537802 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -578.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844612 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.438 local terms energy: -143.258157 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -582.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574514 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.398 local terms energy: -137.980565 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -592.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012454 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.168 local terms energy: -153.754173 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -532.957556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.957556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196068 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.246 local terms energy: -117.507654 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -624.709388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.709388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.826749 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.003 local terms energy: -166.872012 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.612 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -623.020999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.020999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.066648 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.213 local terms energy: -165.598663 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -616.337436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.337436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577008 (E_RNA) where: Base-Base interactions energy: -459.913 where: short stacking energy: -180.276 Base-Backbone interact. energy: -0.045 local terms energy: -156.619740 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -611.077974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325041 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.165 local terms energy: -160.839095 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -603.829549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006942 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.002 local terms energy: -154.331786 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -608.077326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348475 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.737 local terms energy: -164.274784 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -609.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821460 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.004 local terms energy: -156.578212 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -51.865 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -585.159979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.159979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602140 (E_RNA) where: Base-Base interactions energy: -451.462 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.002 local terms energy: -134.138540 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -592.892246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017707 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.221 local terms energy: -150.135284 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -565.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315328 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.008 local terms energy: -139.840263 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -636.277594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.277594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.425381 (E_RNA) where: Base-Base interactions energy: -464.232 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.001 local terms energy: -172.192477 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.632 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -614.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183316 (E_RNA) where: Base-Base interactions energy: -453.801 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.004 local terms energy: -161.711617 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -614.981748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.981748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.244589 (E_RNA) where: Base-Base interactions energy: -455.903 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.002 local terms energy: -159.339154 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -605.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989477 (E_RNA) where: Base-Base interactions energy: -456.289 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.001 local terms energy: -149.698907 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -604.273437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439383 (E_RNA) where: Base-Base interactions energy: -449.595 where: short stacking energy: -176.549 Base-Backbone interact. energy: 0.168 local terms energy: -155.012278 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -596.583780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881021 (E_RNA) where: Base-Base interactions energy: -452.553 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.245 local terms energy: -144.082675 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -583.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827188 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.005 local terms energy: -144.228680 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -585.454931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008009 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.240 local terms energy: -151.307980 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.173 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -571.287339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760001 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.003 local terms energy: -130.701817 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -564.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019197 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.004 local terms energy: -135.539524 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -629.388434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.388434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.637038 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.041 local terms energy: -165.683320 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.219 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -630.497162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.497162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.837467 (E_RNA) where: Base-Base interactions energy: -467.265 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.160 local terms energy: -163.411963 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -49.874 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -614.797847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.021972 (E_RNA) where: Base-Base interactions energy: -457.395 where: short stacking energy: -178.798 Base-Backbone interact. energy: -0.001 local terms energy: -157.626082 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -615.995636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.995636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076180 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.004 local terms energy: -161.510891 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -609.019223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262734 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.045 local terms energy: -153.003695 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -589.938487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582711 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.015 local terms energy: -156.826133 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -586.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994132 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.077 local terms energy: -145.543532 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.211 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -585.226325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836777 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.239 local terms energy: -142.310681 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.120 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -560.102542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351664 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.157 local terms energy: -134.128331 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -569.227612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042545 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.002 local terms energy: -140.675667 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.572 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -629.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.721010 (E_RNA) where: Base-Base interactions energy: -463.184 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.043 local terms energy: -166.494479 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.672 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -622.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.052732 (E_RNA) where: Base-Base interactions energy: -462.297 where: short stacking energy: -178.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.754810 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.490 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -611.995885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.995885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331778 (E_RNA) where: Base-Base interactions energy: -455.722 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.123 local terms energy: -156.487769 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.239 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -605.032211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529767 (E_RNA) where: Base-Base interactions energy: -451.576 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.001 local terms energy: -154.047589 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -607.358033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.358033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.651606 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.374 local terms energy: -158.277233 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.789 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -599.086286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514266 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.122 local terms energy: -156.867122 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -589.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353073 (E_RNA) where: Base-Base interactions energy: -446.577 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -142.774507 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -584.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023138 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.002 local terms energy: -141.085885 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -46.052 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -555.163950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640593 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.608 local terms energy: -132.776471 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -553.789410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871616 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.028 local terms energy: -135.892807 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -638.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.257298 (E_RNA) where: Base-Base interactions energy: -471.947 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.001 local terms energy: -166.309739 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -615.038103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069049 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.190 local terms energy: -158.864080 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -622.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.369188 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.002 local terms energy: -171.859871 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.499 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -610.719016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047186 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.000 local terms energy: -163.215266 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.926 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -591.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652106 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -150.584908 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -584.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146173 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.015 local terms energy: -138.354027 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -601.742739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201748 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.002 local terms energy: -146.063976 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.753 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -588.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675323 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -147.772804 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -571.073884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028279 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.047 local terms energy: -145.517882 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -554.982201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921447 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.293 local terms energy: -140.924340 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -623.826126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.826126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.395220 (E_RNA) where: Base-Base interactions energy: -457.776 where: short stacking energy: -177.461 Base-Backbone interact. energy: -0.278 local terms energy: -166.341471 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -49.468 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -627.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.446684 (E_RNA) where: Base-Base interactions energy: -456.403 where: short stacking energy: -175.280 Base-Backbone interact. energy: 2.211 local terms energy: -173.254441 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.354 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -615.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701277 (E_RNA) where: Base-Base interactions energy: -452.453 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.030 local terms energy: -163.218424 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -607.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411380 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.451868 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -584.724099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943230 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.296 local terms energy: -142.846989 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.991541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081021 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.019 local terms energy: -135.392638 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -585.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945417 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.042 local terms energy: -144.979138 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -586.684444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871693 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.042 local terms energy: -140.295734 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -564.510447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818659 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.027 local terms energy: -147.221487 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -564.783813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106465 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -137.414882 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -621.554261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.554261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.080003 (E_RNA) where: Base-Base interactions energy: -463.891 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.004 local terms energy: -158.184942 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -625.319161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.319161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.462085 (E_RNA) where: Base-Base interactions energy: -464.967 where: short stacking energy: -177.884 Base-Backbone interact. energy: -0.043 local terms energy: -160.452363 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -624.328084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.328084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.472656 (E_RNA) where: Base-Base interactions energy: -470.616 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.239 local terms energy: -153.828299 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -612.352696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664312 (E_RNA) where: Base-Base interactions energy: -453.621 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.156 local terms energy: -158.886787 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.920 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: 377 Temperature: 1.100000 Total energy: -608.542001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810363 (E_RNA) where: Base-Base interactions energy: -458.015 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.151 local terms energy: -150.643714 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.141 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -593.833858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999772 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -152.469203 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -570.005007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218449 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.001 local terms energy: -146.678928 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -575.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519283 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.020 local terms energy: -142.732666 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -559.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679125 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.001 local terms energy: -139.169185 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.834 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -562.450433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550366 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.001 local terms energy: -127.235816 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -627.076272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.076272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.241995 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -182.907 Base-Backbone interact. energy: -0.000 local terms energy: -157.131126 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.965 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -626.390207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.390207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.661216 (E_RNA) where: Base-Base interactions energy: -465.170 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.041 local terms energy: -162.543964 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -622.866382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.866382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963717 (E_RNA) where: Base-Base interactions energy: -461.452 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.183 local terms energy: -161.328882 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -615.726288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.726288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349553 (E_RNA) where: Base-Base interactions energy: -454.062 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.219 local terms energy: -162.607090 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -600.926355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423853 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.000 local terms energy: -159.001534 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.793 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -601.761939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105119 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.492 local terms energy: -153.532899 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.190246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505158 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.168 local terms energy: -144.150728 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -571.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764968 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.001 local terms energy: -141.282583 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -566.651314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197410 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.005 local terms energy: -140.950622 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -551.716915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028072 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.049 local terms energy: -146.336135 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -630.365370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.563679 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -182.047 Base-Backbone interact. energy: -0.211 local terms energy: -159.644138 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.431 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -622.090869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.502047 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -176.648 Base-Backbone interact. energy: -0.081 local terms energy: -168.172803 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.441 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -612.856471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.856471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.074142 (E_RNA) where: Base-Base interactions energy: -464.253 where: short stacking energy: -179.335 Base-Backbone interact. energy: -0.001 local terms energy: -148.888819 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -616.811405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.811405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.995536 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.287 local terms energy: -167.483448 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -600.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389585 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.574 local terms energy: -157.663174 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -596.007862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.007862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254270 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.321 local terms energy: -152.597973 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -579.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521395 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.129 local terms energy: -149.039045 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -576.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198524 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.002 local terms energy: -143.066541 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.350 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -583.701465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090783 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -145.206558 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.292 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -567.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552546 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.042 local terms energy: -147.000975 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -627.812857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.812857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.980950 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -177.605 Base-Backbone interact. energy: -0.157 local terms energy: -163.550508 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -616.643194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.905458 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.256621 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.518 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -608.519110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624872 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.156 local terms energy: -153.122497 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -607.596208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900707 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.000 local terms energy: -164.881784 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -595.937685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681174 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -170.826 Base-Backbone interact. energy: -1.122 local terms energy: -150.234496 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.174 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -590.358455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626205 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.728398 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.656 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -575.794481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227683 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.011 local terms energy: -142.944912 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -578.188291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727843 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.631 local terms energy: -138.372372 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.940 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -563.653404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234474 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.123 local terms energy: -137.855268 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -577.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010956 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.210 local terms energy: -144.080181 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -629.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728051 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -181.890 Base-Backbone interact. energy: -0.754 local terms energy: -160.129115 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.337 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -613.960838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.139309 (E_RNA) where: Base-Base interactions energy: -461.347 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.002 local terms energy: -152.836734 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -611.511147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713034 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.631 local terms energy: -158.119654 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -621.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.494070 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.041 local terms energy: -168.859464 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -609.510510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046011 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -157.820099 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -602.484025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798605 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.041 local terms energy: -156.926659 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -49.285 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -565.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.640411 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.047 local terms energy: -148.714659 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -583.382196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531833 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -145.145554 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -571.662524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852489 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.241 local terms energy: -136.838978 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -578.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769940 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.042 local terms energy: -142.993103 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -628.687852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.687852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.863445 (E_RNA) where: Base-Base interactions energy: -464.804 where: short stacking energy: -184.318 Base-Backbone interact. energy: -0.006 local terms energy: -164.053219 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.375 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -613.769270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.769270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099739 (E_RNA) where: Base-Base interactions energy: -458.876 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.618 local terms energy: -155.722981 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -615.810700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.810700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461083 (E_RNA) where: Base-Base interactions energy: -458.021 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.001 local terms energy: -158.439303 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.399 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.925025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056356 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.018 local terms energy: -152.041545 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.057 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: 382 Temperature: 1.100000 Total energy: -601.792550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229785 (E_RNA) where: Base-Base interactions energy: -452.610 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.000 local terms energy: -149.619211 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -49.228 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -605.227720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640954 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.815 local terms energy: -159.900775 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -597.897379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411599 (E_RNA) where: Base-Base interactions energy: -450.492 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.007 local terms energy: -147.912573 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.839 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -570.387547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812301 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.131 local terms energy: -134.942208 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -49.888 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -575.827142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354311 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -167.028 Base-Backbone interact. energy: 1.768 local terms energy: -142.452398 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -562.901224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338706 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.361 local terms energy: -139.973958 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -629.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.460490 (E_RNA) where: Base-Base interactions energy: -460.534 where: short stacking energy: -175.450 Base-Backbone interact. energy: -0.147 local terms energy: -168.779132 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.357 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -621.327245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.327245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.519832 (E_RNA) where: Base-Base interactions energy: -465.356 where: short stacking energy: -179.698 Base-Backbone interact. energy: -0.001 local terms energy: -156.163363 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.868 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -612.912074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097687 (E_RNA) where: Base-Base interactions energy: -452.222 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.041 local terms energy: -160.834191 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -611.270094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532284 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.000 local terms energy: -157.506859 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -593.788797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107560 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.280 local terms energy: -153.203757 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.464 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -608.974354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108011 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.002 local terms energy: -157.348586 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -586.927918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617685 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.000 local terms energy: -146.770334 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.687 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -561.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590877 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -151.547 Base-Backbone interact. energy: 1.028 local terms energy: -132.414388 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -567.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839354 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.292 local terms energy: -145.108489 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -566.698064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723171 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.003 local terms energy: -136.562237 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -627.281322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.404582 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.000 local terms energy: -163.553209 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -626.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.864813 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.084 local terms energy: -171.581271 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -628.932053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.932053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.067468 (E_RNA) where: Base-Base interactions energy: -465.794 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.160 local terms energy: -163.113516 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -615.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.514175 (E_RNA) where: Base-Base interactions energy: -460.509 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.003 local terms energy: -156.076801 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -610.882613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967932 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.001 local terms energy: -155.735311 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -589.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224616 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -168.220 Base-Backbone interact. energy: 0.566 local terms energy: -148.145063 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -592.248856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453303 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.305 local terms energy: -155.012043 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -575.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989425 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.128 local terms energy: -148.248944 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -569.276442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718245 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.002 local terms energy: -141.723592 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -49.304 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -562.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348550 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.163 local terms energy: -143.197092 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -628.164843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.164843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.505679 (E_RNA) where: Base-Base interactions energy: -468.816 where: short stacking energy: -183.705 Base-Backbone interact. energy: -0.290 local terms energy: -159.399812 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -616.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.234054 (E_RNA) where: Base-Base interactions energy: -463.120 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.041 local terms energy: -153.073058 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.618 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -613.057427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.057427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.572385 (E_RNA) where: Base-Base interactions energy: -450.019 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.028 local terms energy: -164.844288 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -602.966818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148222 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.587 local terms energy: -160.092004 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -597.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118997 (E_RNA) where: Base-Base interactions energy: -448.066 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.001 local terms energy: -150.052193 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.801 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -598.650672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918732 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.002 local terms energy: -151.430616 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -587.760924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936286 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.592 local terms energy: -140.530805 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -569.198831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581061 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.257 local terms energy: -146.334474 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -564.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536931 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.003 local terms energy: -143.871624 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -569.554617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764696 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.045 local terms energy: -133.125995 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -628.787295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.787295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.889675 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.002 local terms energy: -163.697618 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -616.354314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.354314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735461 (E_RNA) where: Base-Base interactions energy: -454.450 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.284804 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.723 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -623.176541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.464009 (E_RNA) where: Base-Base interactions energy: -462.348 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.000 local terms energy: -161.115521 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -608.641115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047587 (E_RNA) where: Base-Base interactions energy: -450.081 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.287 local terms energy: -158.680261 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -604.887962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360116 (E_RNA) where: Base-Base interactions energy: -451.401 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.156 local terms energy: -153.802398 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -598.043841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357786 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -169.995 Base-Backbone interact. energy: 0.706 local terms energy: -154.138440 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -580.307279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692253 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.050 local terms energy: -135.727096 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -580.886721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147504 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.002 local terms energy: -154.181821 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -565.501135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986908 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.002 local terms energy: -143.593351 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -46.516 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -552.464175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126623 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.003 local terms energy: -132.474462 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -631.238591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.238591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.618289 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -183.215 Base-Backbone interact. energy: -0.002 local terms energy: -170.083698 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.748 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -626.055687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.055687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.267674 (E_RNA) where: Base-Base interactions energy: -461.412 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.000 local terms energy: -164.855821 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.694 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: 387 Temperature: 1.000000 Total energy: -620.875498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.875498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.321698 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.016566 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.407 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -603.852724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344833 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.005 local terms energy: -157.942387 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -600.349225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695663 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.282 local terms energy: -154.900733 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -588.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265404 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.009 local terms energy: -155.639345 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -597.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911871 (E_RNA) where: Base-Base interactions energy: -448.527 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.003 local terms energy: -149.382496 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -583.552969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819870 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -164.762 Base-Backbone interact. energy: 1.208 local terms energy: -141.441957 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.823 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -578.324587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137826 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.726 local terms energy: -145.036725 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.370 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -564.662541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881301 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -132.984395 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -629.926241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.926241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.052475 (E_RNA) where: Base-Base interactions energy: -470.271 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.780792 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -629.599287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.599287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.875285 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.002 local terms energy: -172.327935 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -611.657005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.984277 (E_RNA) where: Base-Base interactions energy: -448.765 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.294 local terms energy: -162.925386 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -616.081026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.081026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.439143 (E_RNA) where: Base-Base interactions energy: -451.954 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.000 local terms energy: -164.484625 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.892 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -603.457447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744475 (E_RNA) where: Base-Base interactions energy: -452.611 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.131 local terms energy: -151.002357 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -585.462929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797761 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.108 local terms energy: -143.732429 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -585.123975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536124 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -167.113 Base-Backbone interact. energy: 0.555 local terms energy: -147.178601 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -573.887805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000641 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.028 local terms energy: -142.704083 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -570.252269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637522 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.046 local terms energy: -139.011516 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -555.453361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635886 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.002 local terms energy: -133.933020 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -634.874699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.874699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.350384 (E_RNA) where: Base-Base interactions energy: -468.450 where: short stacking energy: -183.532 Base-Backbone interact. energy: -0.000 local terms energy: -166.900113 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -50.542 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -618.469657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.469657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.602394 (E_RNA) where: Base-Base interactions energy: -457.646 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.000 local terms energy: -160.956075 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -615.968076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.968076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.031301 (E_RNA) where: Base-Base interactions energy: -458.417 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.000 local terms energy: -161.041586 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -616.437773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.437773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.897261 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.000 local terms energy: -172.334505 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -49.655 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -603.631807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098732 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.003 local terms energy: -158.033926 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.757 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -597.867546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445136 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.012 local terms energy: -153.727905 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -50.406 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -580.933832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281175 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.137 local terms energy: -149.665067 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -587.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790587 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.245 local terms energy: -147.983913 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -575.682692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976821 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.001 local terms energy: -147.291256 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -577.344506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709131 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.000 local terms energy: -147.922587 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -627.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.845411 (E_RNA) where: Base-Base interactions energy: -471.097 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.042 local terms energy: -156.706588 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -627.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.416260 (E_RNA) where: Base-Base interactions energy: -458.964 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.001 local terms energy: -168.451330 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.658 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -616.928064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.280378 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.003 local terms energy: -162.165247 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -606.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211940 (E_RNA) where: Base-Base interactions energy: -448.852 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.359252 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -600.847338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418705 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.105038 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -589.571969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931048 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.371 local terms energy: -151.673326 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -581.802431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302797 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.575921 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.530 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -571.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892692 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.003 local terms energy: -135.665578 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -49.665 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: 390 Temperature: 1.300000 Total energy: -569.839483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229237 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.000 local terms energy: -139.251292 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -565.712683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865989 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.010 local terms energy: -133.656578 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -621.666527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.758240 (E_RNA) where: Base-Base interactions energy: -460.038 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.045 local terms energy: -161.675203 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.631 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -618.867311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.867311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010192 (E_RNA) where: Base-Base interactions energy: -453.041 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.001 local terms energy: -165.968165 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -51.525 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: 391 Temperature: 1.000000 Total energy: -616.087696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.087696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.166291 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.281 local terms energy: -164.022485 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -620.032545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338832 (E_RNA) where: Base-Base interactions energy: -458.319 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.000 local terms energy: -162.097179 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.306 (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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -608.099095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518718 (E_RNA) where: Base-Base interactions energy: -450.954 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.436 local terms energy: -157.128834 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -591.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485619 (E_RNA) where: Base-Base interactions energy: -451.414 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.000 local terms energy: -140.071022 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.908 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -595.868547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063672 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.005 local terms energy: -146.899406 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -587.482329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770613 (E_RNA) where: Base-Base interactions energy: -449.782 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.002 local terms energy: -137.986109 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.094 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -561.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296801 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.122 local terms energy: -130.597974 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -578.119254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529407 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.001 local terms energy: -142.297568 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -623.442721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.442721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576908 (E_RNA) where: Base-Base interactions energy: -462.587 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.002 local terms energy: -160.988419 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.429 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -624.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.395627 (E_RNA) where: Base-Base interactions energy: -457.092 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.042 local terms energy: -167.261034 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.342 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: 392 Temperature: 1.000000 Total energy: -615.766638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.766638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.990814 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.003 local terms energy: -166.910475 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -615.340676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559101 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.032099 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -599.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108160 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.004 local terms energy: -150.874286 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.564 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -596.888073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.063484 (E_RNA) where: Base-Base interactions energy: -450.118 where: short stacking energy: -178.728 Base-Backbone interact. energy: -0.020 local terms energy: -146.924769 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.245 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: 392 Temperature: 1.200000 Total energy: -581.934419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482168 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.041 local terms energy: -150.062795 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -593.968336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618347 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.631 local terms energy: -152.861981 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.124 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -594.763567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.763567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210493 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.886 local terms energy: -154.205852 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -558.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742449 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.003 local terms energy: -127.048399 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -620.675809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.675809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754719 (E_RNA) where: Base-Base interactions energy: -465.136 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.123 local terms energy: -155.495567 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -624.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532729 (E_RNA) where: Base-Base interactions energy: -462.236 where: short stacking energy: -178.057 Base-Backbone interact. energy: 0.219 local terms energy: -162.515850 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.000 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -615.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061833 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.008 local terms energy: -162.275043 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -605.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506545 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.041 local terms energy: -152.654553 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -606.991223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183539 (E_RNA) where: Base-Base interactions energy: -459.116 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.412 local terms energy: -147.655327 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.870 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -599.817703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660984 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.002 local terms energy: -160.543197 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -583.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908585 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.419 local terms energy: -147.644171 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.275 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -592.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429700 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.123 local terms energy: -148.276044 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.904 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -581.469872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066929 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.004 local terms energy: -151.163658 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -550.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772251 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.005 local terms energy: -132.103308 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -45.380 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -623.646686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.646686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.857984 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.002 local terms energy: -162.571543 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -619.631972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.631972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.779909 (E_RNA) where: Base-Base interactions energy: -459.743 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.001 local terms energy: -160.035939 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -52.236 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -615.717644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.717644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961912 (E_RNA) where: Base-Base interactions energy: -452.621 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.002 local terms energy: -163.339301 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.578 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -604.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176670 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.126 local terms energy: -160.913866 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -606.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516385 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.000 local terms energy: -164.869094 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -590.551275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072923 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.001 local terms energy: -150.759938 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -598.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385965 (E_RNA) where: Base-Base interactions energy: -457.956 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.001 local terms energy: -141.411526 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -586.587030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098488 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.041 local terms energy: -144.313958 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -585.020903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496492 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.008 local terms energy: -146.754364 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -548.914680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432506 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.006 local terms energy: -139.415743 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -636.810835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.987404 (E_RNA) where: Base-Base interactions energy: -467.352 where: short stacking energy: -181.008 Base-Backbone interact. energy: 1.076 local terms energy: -170.711639 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -626.003151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.003151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058998 (E_RNA) where: Base-Base interactions energy: -462.433 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.004 local terms energy: -163.621662 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -611.172081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417252 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.004 local terms energy: -163.226090 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.127 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -602.041341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133959 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.068 local terms energy: -154.005034 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -605.787232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.787232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165415 (E_RNA) where: Base-Base interactions energy: -456.641 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.124 local terms energy: -150.143603 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -600.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350908 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.043 local terms energy: -157.658281 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -579.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173369 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.027 local terms energy: -140.931565 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -51.266 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -587.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169178 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.127 local terms energy: -157.922496 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -569.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173041 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.026 local terms energy: -134.212197 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -556.807838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003457 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.240 local terms energy: -142.464292 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -629.635802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.635802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.056419 (E_RNA) where: Base-Base interactions energy: -453.470 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.000 local terms energy: -176.586752 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -52.287 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -614.115717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398703 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -176.866 Base-Backbone interact. energy: 0.080 local terms energy: -157.982447 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.732 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -604.973835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115484 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.212 local terms energy: -154.166823 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -607.728170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046660 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.075 local terms energy: -147.302102 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.021 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -600.506698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909464 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.059 local terms energy: -149.368690 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.772 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -602.706190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972468 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.242 local terms energy: -158.423902 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -607.146757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362308 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.006 local terms energy: -160.025465 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -582.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543949 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -166.263 Base-Backbone interact. energy: 0.426 local terms energy: -145.936936 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -565.531269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434156 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.002 local terms energy: -141.619742 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 1.903 (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: 396 Temperature: 1.350000 Total energy: -540.377438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026282 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.001 local terms energy: -141.474018 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -630.662399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.662399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.041045 (E_RNA) where: Base-Base interactions energy: -467.075 where: short stacking energy: -179.752 Base-Backbone interact. energy: -0.012 local terms energy: -164.332298 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -618.808996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.808996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985155 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.004 local terms energy: -156.936431 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -612.181158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.485569 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.131 local terms energy: -164.892670 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -600.231216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366064 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.244 local terms energy: -154.847569 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -596.550099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776971 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.002 local terms energy: -149.930932 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -594.151572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606218 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.043 local terms energy: -152.096019 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -590.653559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037647 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.001 local terms energy: -148.253773 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -583.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225680 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.130 local terms energy: -153.984850 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -585.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019421 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -152.579075 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.615 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -548.701437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393191 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.520 local terms energy: -124.692761 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.028 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -630.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622141 (E_RNA) where: Base-Base interactions energy: -470.589 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.004 local terms energy: -161.252310 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -621.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.752605 (E_RNA) where: Base-Base interactions energy: -461.150 where: short stacking energy: -174.457 Base-Backbone interact. energy: -0.876 local terms energy: -159.727213 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.221 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -613.002554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227225 (E_RNA) where: Base-Base interactions energy: -451.954 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.395591 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -597.681361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908139 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.003 local terms energy: -152.406756 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -592.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423662 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.127 local terms energy: -149.086667 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.528 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -596.030328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411056 (E_RNA) where: Base-Base interactions energy: -453.622 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.001 local terms energy: -142.787799 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -602.991152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684384 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.576 local terms energy: -153.640035 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.789 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -585.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178351 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -163.299 Base-Backbone interact. energy: 0.282 local terms energy: -152.782194 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -557.236767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494468 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.026 local terms energy: -133.711637 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -563.612543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186914 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.029 local terms energy: -139.659719 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -48.480 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -625.486817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.624587 (E_RNA) where: Base-Base interactions energy: -465.646 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.056 local terms energy: -160.497669 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.699 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: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -625.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.416358 (E_RNA) where: Base-Base interactions energy: -460.036 where: short stacking energy: -178.351 Base-Backbone interact. energy: -0.000 local terms energy: -166.556427 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -630.725394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.725394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.907553 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.001 local terms energy: -169.786921 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -608.407579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545357 (E_RNA) where: Base-Base interactions energy: -456.153 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.002 local terms energy: -152.390795 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -50.286 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -594.562932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997424 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.123 local terms energy: -145.104579 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -49.216 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -591.508860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012447 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.044 local terms energy: -155.270822 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -588.927232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283838 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -177.616 Base-Backbone interact. energy: -0.007 local terms energy: -145.910535 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -580.972869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583870 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.002 local terms energy: -145.687726 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.875 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -581.026109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784874 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.122 local terms energy: -147.023895 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -564.889666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938066 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.004 local terms energy: -130.006733 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -628.414899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.414899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.537259 (E_RNA) where: Base-Base interactions energy: -470.107 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.002 local terms energy: -158.889628 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -620.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.236071 (E_RNA) where: Base-Base interactions energy: -454.619 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.616883 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -613.681617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.681617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071113 (E_RNA) where: Base-Base interactions energy: -451.219 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.157 local terms energy: -162.694782 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.219 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -604.700961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200520 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.526 local terms energy: -159.068850 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -600.732001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261391 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.240 local terms energy: -149.749480 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -583.223857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116721 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.010 local terms energy: -157.575229 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -581.946109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461168 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.002 local terms energy: -151.021012 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -585.774728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958076 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.001 local terms energy: -150.968521 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -576.083223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569672 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.041 local terms energy: -144.433522 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.377 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -542.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250929 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.010 local terms energy: -126.483990 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 1.233 (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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -629.825442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.825442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.182496 (E_RNA) where: Base-Base interactions energy: -465.049 where: short stacking energy: -181.152 Base-Backbone interact. energy: -0.123 local terms energy: -165.151102 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -614.204806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408084 (E_RNA) where: Base-Base interactions energy: -456.972 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.004 local terms energy: -157.431376 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -51.814 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -615.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890541 (E_RNA) where: Base-Base interactions energy: -459.487 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.001 local terms energy: -157.341686 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -615.338582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.533605 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.158 local terms energy: -175.054567 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -53.293 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -597.315696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681494 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.002 local terms energy: -145.652941 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.604 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -587.235769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244434 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.004 local terms energy: -145.848672 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -584.625816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833954 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.015 local terms energy: -147.665469 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -581.490632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737204 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.042 local terms energy: -145.126970 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -567.721274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227797 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.001 local terms energy: -142.664482 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.037 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -570.318114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000681 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.004 local terms energy: -144.314609 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -631.205474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.440166 (E_RNA) where: Base-Base interactions energy: -462.472 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.003 local terms energy: -168.964820 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -628.117256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.117256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511722 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.002 local terms energy: -164.210746 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.252 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -611.804867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.804867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958764 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.173 local terms energy: -151.919417 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.236 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -608.087482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093569 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.005 local terms energy: -152.685630 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -598.341763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908552 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.003 local terms energy: -150.716940 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.692 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: 402 Temperature: 1.150000 Total energy: -586.477872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207694 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.618 local terms energy: -139.922694 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -595.170910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747821 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.042 local terms energy: -148.978700 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -574.069425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377312 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.212 local terms energy: -138.400317 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -575.198443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550671 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.004 local terms energy: -147.873264 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -555.911722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215231 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.157 local terms energy: -130.782102 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -635.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.588143 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -182.471 Base-Backbone interact. energy: -0.001 local terms energy: -168.145267 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -50.004 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -619.919052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.919052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960672 (E_RNA) where: Base-Base interactions energy: -454.227 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.732967 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -614.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.657201 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.042 local terms energy: -159.534260 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -606.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046358 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.002 local terms energy: -158.793678 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.567 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -605.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603896 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.041 local terms energy: -154.158817 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -582.697879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849435 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.009 local terms energy: -144.953117 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -587.386845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644916 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.002 local terms energy: -144.543859 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -577.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371002 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.286 local terms energy: -138.508868 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -551.826804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131827 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.047 local terms energy: -130.956589 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -563.371599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287891 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.001 local terms energy: -136.730174 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -635.502708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.502708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.684739 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.123 local terms energy: -168.470263 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -625.448165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.448165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.531801 (E_RNA) where: Base-Base interactions energy: -466.090 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.003 local terms energy: -160.189527 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -617.264072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.594145 (E_RNA) where: Base-Base interactions energy: -451.357 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.046 local terms energy: -166.476371 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -613.087564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.652969 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.297 local terms energy: -166.381142 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -582.054960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.054960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385759 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.004 local terms energy: -136.801018 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -46.573 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -596.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178790 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.003 local terms energy: -145.327393 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.927 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -596.775569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182711 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.122 local terms energy: -157.195366 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -597.804521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338633 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.003 local terms energy: -147.151859 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -562.069221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995230 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -145.511487 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -548.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078898 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.002 local terms energy: -138.550574 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -632.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.436149 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.001 local terms energy: -165.678023 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.932 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -624.287686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.287686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.620158 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.000 local terms energy: -160.085449 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -615.450687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.450687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993644 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.002 local terms energy: -168.705835 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -614.206684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373431 (E_RNA) where: Base-Base interactions energy: -451.469 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.122 local terms energy: -162.782878 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.996 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -596.907097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930829 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.002 local terms energy: -142.329843 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -588.233440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493111 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.156 local terms energy: -154.349218 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -590.554375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346990 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.003 local terms energy: -151.398320 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -582.199548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757792 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.042 local terms energy: -140.178027 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.828 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -575.536502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951855 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -149.825121 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -561.335634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.335634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058678 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -152.258 Base-Backbone interact. energy: 0.611 local terms energy: -150.617181 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.232 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -630.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.021913 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.326 local terms energy: -167.802263 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -624.064886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.064886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.433853 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -182.609 Base-Backbone interact. energy: -0.309 local terms energy: -161.416761 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -614.347758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.347758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.510837 (E_RNA) where: Base-Base interactions energy: -456.889 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.043 local terms energy: -157.578276 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -618.910711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.910711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.380632 (E_RNA) where: Base-Base interactions energy: -453.885 where: short stacking energy: -172.786 Base-Backbone interact. energy: 0.627 local terms energy: -166.121939 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.244 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -607.569751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.975358 (E_RNA) where: Base-Base interactions energy: -458.189 where: short stacking energy: -177.169 Base-Backbone interact. energy: -0.001 local terms energy: -149.786016 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.888 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -588.202370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406640 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.174 local terms energy: -140.969910 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -591.625347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753947 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.002 local terms energy: -149.196186 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -576.434026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881847 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.002 local terms energy: -139.734111 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -49.734 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -563.676407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092606 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.608 local terms energy: -133.783517 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -45.313 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -561.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113376 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.011 local terms energy: -139.405977 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -631.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.469681 (E_RNA) where: Base-Base interactions energy: -465.761 where: short stacking energy: -177.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.708132 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -618.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884638 (E_RNA) where: Base-Base interactions energy: -458.934 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.949679 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -613.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746620 (E_RNA) where: Base-Base interactions energy: -454.665 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.012 local terms energy: -159.680263 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -604.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938158 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.203 local terms energy: -149.332601 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -603.859449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898273 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.115 local terms energy: -156.507754 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -592.189672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516087 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.005 local terms energy: -148.092010 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -588.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009172 (E_RNA) where: Base-Base interactions energy: -448.244 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.001 local terms energy: -141.712521 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -579.156560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333143 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.045 local terms energy: -143.691160 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -573.405346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155077 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.706 local terms energy: -149.536988 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -577.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545405 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.002 local terms energy: -140.956299 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -626.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.232375 (E_RNA) where: Base-Base interactions energy: -457.829 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.042 local terms energy: -169.361276 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -52.049 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -629.786119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.928042 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.000 local terms energy: -164.346406 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -613.925263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.925263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.218665 (E_RNA) where: Base-Base interactions energy: -452.797 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.605 local terms energy: -160.979903 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -615.734869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.734869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987824 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.000 local terms energy: -162.425621 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -603.776260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153067 (E_RNA) where: Base-Base interactions energy: -444.570 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.216 local terms energy: -159.366599 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.883 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -607.017357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106656 (E_RNA) where: Base-Base interactions energy: -459.627 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.001 local terms energy: -147.479258 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -584.962657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133797 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.008 local terms energy: -149.901737 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -580.427692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.427692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590333 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.042 local terms energy: -142.963756 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.960 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -584.009494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529904 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.218 local terms energy: -151.917860 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -570.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279034 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.005 local terms energy: -138.087603 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -48.601 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -627.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.880637 (E_RNA) where: Base-Base interactions energy: -467.302 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.122 local terms energy: -160.456263 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.350 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: 409 Temperature: 0.950000 Total energy: -622.369875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.369875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.944548 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -178.385 Base-Backbone interact. energy: -0.006 local terms energy: -161.777463 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.720 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748776 (E_RNA) where: Base-Base interactions energy: -451.573 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.004 local terms energy: -150.392242 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -610.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549036 (E_RNA) where: Base-Base interactions energy: -454.872 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.574 local terms energy: -155.102724 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -596.776275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.280729 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.003 local terms energy: -150.356208 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -47.329 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -603.493605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.928331 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.534 local terms energy: -156.402428 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.914 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -581.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578257 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.001 local terms energy: -141.013137 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -575.838896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214652 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.082 local terms energy: -143.467722 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.975 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -574.863407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155708 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.013 local terms energy: -138.026346 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -559.144907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528147 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.257 local terms energy: -135.635353 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -624.859078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.859078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.060712 (E_RNA) where: Base-Base interactions energy: -456.406 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.042 local terms energy: -168.612262 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.945 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -622.583288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853708 (E_RNA) where: Base-Base interactions energy: -462.268 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.588 local terms energy: -159.998401 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -52.186 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -616.151856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.151856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515049 (E_RNA) where: Base-Base interactions energy: -457.927 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.002 local terms energy: -158.585863 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -611.806558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971973 (E_RNA) where: Base-Base interactions energy: -457.141 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.005 local terms energy: -155.268937 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -611.392752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.553140 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.650 local terms energy: -170.560075 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -592.368070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779384 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.238992 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -594.866376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104044 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.000 local terms energy: -149.936002 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -582.282560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843523 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.001 local terms energy: -152.075911 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -576.173494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529998 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.002 local terms energy: -147.010765 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -550.146084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045303 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.164 local terms energy: -133.862603 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -626.592961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.592961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.972355 (E_RNA) where: Base-Base interactions energy: -467.163 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.001 local terms energy: -159.808455 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.693 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -617.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.739172 (E_RNA) where: Base-Base interactions energy: -458.319 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.044 local terms energy: -159.375806 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -621.002906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.002906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.241506 (E_RNA) where: Base-Base interactions energy: -460.830 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.410062 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -619.462692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.462692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.878352 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -181.120 Base-Backbone interact. energy: -0.004 local terms energy: -158.681171 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -611.728360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.110817 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.000 local terms energy: -165.519718 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -49.415 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -592.156496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540737 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -152.640156 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -606.104858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686186 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -176.832 Base-Backbone interact. energy: -0.002 local terms energy: -152.891292 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.996 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -586.457214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870621 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.001 local terms energy: -136.670862 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.677 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -571.291761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.607716 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.296 local terms energy: -137.150639 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -568.418295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750115 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.418 local terms energy: -155.944847 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -627.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.185539 (E_RNA) where: Base-Base interactions energy: -462.131 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -166.053046 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.972 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -619.574489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.574489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.887218 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.001 local terms energy: -163.591108 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -616.443683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.443683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.850538 (E_RNA) where: Base-Base interactions energy: -455.562 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.000 local terms energy: -161.287665 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.602 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -622.085863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.251731 (E_RNA) where: Base-Base interactions energy: -462.597 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.042 local terms energy: -159.612867 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -609.309114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772590 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -169.103 Base-Backbone interact. energy: 0.976 local terms energy: -161.024193 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.624 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -599.381236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515842 (E_RNA) where: Base-Base interactions energy: -460.279 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.001 local terms energy: -139.235351 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -586.962476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701861 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -145.066780 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -585.300916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683950 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.000 local terms energy: -153.911120 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -576.063308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340800 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -132.355654 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -555.296730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465667 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.027 local terms energy: -146.978867 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -627.177635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.177635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.325976 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -178.936 Base-Backbone interact. energy: -0.003 local terms energy: -161.356479 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.017 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -627.011741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.011741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205918 (E_RNA) where: Base-Base interactions energy: -458.410 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.058 local terms energy: -168.738478 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -618.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.829400 (E_RNA) where: Base-Base interactions energy: -458.023 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.035 local terms energy: -160.771162 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -624.811691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.811691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.864202 (E_RNA) where: Base-Base interactions energy: -464.060 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.000 local terms energy: -160.931297 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -602.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671768 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.042 local terms energy: -157.139649 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -595.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964859 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.156 local terms energy: -156.724204 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -591.420831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588036 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -139.095921 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -585.350024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015676 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.008 local terms energy: -145.975391 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.554 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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -578.998306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781652 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -154.204299 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -559.295263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586471 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.058 local terms energy: -144.554041 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -627.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.078885 (E_RNA) where: Base-Base interactions energy: -460.437 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.003 local terms energy: -167.639498 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.398 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -618.617601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.617601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.925450 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.001 local terms energy: -161.904230 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.589 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -608.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.905375 (E_RNA) where: Base-Base interactions energy: -454.662 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.124 local terms energy: -154.362303 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -610.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694916 (E_RNA) where: Base-Base interactions energy: -456.730 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.125 local terms energy: -153.839573 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -601.999500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540711 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.129 local terms energy: -158.941472 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.368 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -597.096955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450453 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.009 local terms energy: -151.478889 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.426 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -587.195413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736573 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -147.826338 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -589.967545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226557 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.084 local terms energy: -145.460900 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -571.939700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164120 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -147.089627 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -553.678589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065843 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.301 local terms energy: -137.837323 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -632.763905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.763905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.799207 (E_RNA) where: Base-Base interactions energy: -465.722 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.002 local terms energy: -167.075289 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -623.637257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.637257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.707405 (E_RNA) where: Base-Base interactions energy: -463.514 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.230 local terms energy: -160.263627 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.070 (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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -607.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974276 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.004 local terms energy: -158.106754 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -610.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.597576 (E_RNA) where: Base-Base interactions energy: -455.551 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.003 local terms energy: -155.042974 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -601.880387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100147 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.008 local terms energy: -154.976159 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.156 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -605.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258009 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -157.131145 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -595.280805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708289 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.000 local terms energy: -148.257050 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -586.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717051 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.008 local terms energy: -151.690506 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -570.893908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527047 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.066 local terms energy: -146.401035 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -44.496 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -556.746911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283230 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -157.589 Base-Backbone interact. energy: -1.575 local terms energy: -140.937140 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.187 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -632.574670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.574670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734496 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -181.790 Base-Backbone interact. energy: -0.055 local terms energy: -166.233642 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.969 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -629.828143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.004258 (E_RNA) where: Base-Base interactions energy: -467.362 where: short stacking energy: -177.147 Base-Backbone interact. energy: -0.002 local terms energy: -162.639670 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.195 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -627.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.651322 (E_RNA) where: Base-Base interactions energy: -460.997 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.575 local terms energy: -166.080030 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -614.098708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.098708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461091 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.001 local terms energy: -167.932922 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -611.003043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179120 (E_RNA) where: Base-Base interactions energy: -454.096 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.004 local terms energy: -157.079040 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -596.091691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302120 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.001 local terms energy: -154.988083 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -592.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384314 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.281 local terms energy: -156.022325 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -583.073301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211225 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.003 local terms energy: -145.842750 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -585.246651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708121 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.010 local terms energy: -151.060657 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -559.495915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259308 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.076 local terms energy: -133.378815 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -46.372 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -626.237575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.237575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.564452 (E_RNA) where: Base-Base interactions energy: -456.632 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.123 local terms energy: -169.809929 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -630.695685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.695685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.785613 (E_RNA) where: Base-Base interactions energy: -466.801 where: short stacking energy: -179.280 Base-Backbone interact. energy: -0.002 local terms energy: -163.982950 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.802 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -621.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.258151 (E_RNA) where: Base-Base interactions energy: -464.325 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.019 local terms energy: -157.914722 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -605.942700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.942700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246000 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.416 local terms energy: -158.707867 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -611.223384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.386849 (E_RNA) where: Base-Base interactions energy: -455.411 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.028 local terms energy: -155.947825 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -604.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445514 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.238 local terms energy: -159.549973 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.558 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: 417 Temperature: 1.200000 Total energy: -588.624913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955961 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.164 local terms energy: -151.588476 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -579.690708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212110 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.030 local terms energy: -140.931373 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -52.088 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -581.854700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486378 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.004 local terms energy: -137.963619 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -554.312545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889335 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.156 local terms energy: -144.417709 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -637.374436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.860293 (E_RNA) where: Base-Base interactions energy: -471.100 where: short stacking energy: -183.372 Base-Backbone interact. energy: -0.000 local terms energy: -166.760283 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -52.504 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -629.459583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.459583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.978965 (E_RNA) where: Base-Base interactions energy: -469.342 where: short stacking energy: -179.256 Base-Backbone interact. energy: -0.005 local terms energy: -160.632339 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.750 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -610.418327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586558 (E_RNA) where: Base-Base interactions energy: -449.490 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.574 local terms energy: -161.579946 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -612.236185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.236185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595800 (E_RNA) where: Base-Base interactions energy: -455.405 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.421709 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -608.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406783 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.630 local terms energy: -161.247141 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -599.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097976 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.041 local terms energy: -160.480195 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -583.872733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493918 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.000 local terms energy: -148.864467 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.956 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -587.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379199 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.037 local terms energy: -146.971041 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -571.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514631 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.295 local terms energy: -138.348951 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -46.820 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -563.433781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740918 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -137.313499 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -631.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.077406 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -180.703 Base-Backbone interact. energy: -0.000 local terms energy: -164.405188 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.654 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -618.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.851360 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.157 local terms energy: -161.795465 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -625.282179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.282179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.538003 (E_RNA) where: Base-Base interactions energy: -461.339 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.245 local terms energy: -163.953861 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.865 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -607.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646781 (E_RNA) where: Base-Base interactions energy: -461.011 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.157 local terms energy: -146.478217 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -601.514894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922301 (E_RNA) where: Base-Base interactions energy: -456.554 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.239 local terms energy: -145.176513 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -589.622701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744014 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.416 local terms energy: -147.458629 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -585.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290024 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.164 local terms energy: -144.892788 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -569.288482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726755 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.157 local terms energy: -137.923355 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -47.987 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -563.114022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452473 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.002 local terms energy: -144.321991 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -553.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693698 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.291 local terms energy: -142.422846 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.356 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -622.565618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.565618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.917090 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -180.445 Base-Backbone interact. energy: -0.212 local terms energy: -159.671569 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.191 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -626.514890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.514890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874696 (E_RNA) where: Base-Base interactions energy: -462.558 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.156 local terms energy: -166.280586 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -613.457856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682974 (E_RNA) where: Base-Base interactions energy: -453.759 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.000 local terms energy: -159.923484 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -615.182436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554526 (E_RNA) where: Base-Base interactions energy: -457.078 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.000 local terms energy: -158.476340 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -46.886 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -600.620507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818949 (E_RNA) where: Base-Base interactions energy: -453.328 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.001 local terms energy: -148.058400 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -603.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061308 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.003 local terms energy: -159.002662 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.714 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599988 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.001 local terms energy: -145.099977 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -46.192 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -595.436632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923715 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -157.491230 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -570.482834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762732 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.003 local terms energy: -130.797048 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -561.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271907 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.001 local terms energy: -135.573901 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -624.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.676923 (E_RNA) where: Base-Base interactions energy: -464.973 where: short stacking energy: -181.194 Base-Backbone interact. energy: -0.004 local terms energy: -159.700600 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.657 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -620.362199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.362199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410922 (E_RNA) where: Base-Base interactions energy: -454.667 where: short stacking energy: -177.269 Base-Backbone interact. energy: -0.869 local terms energy: -164.874277 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -613.005699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218931 (E_RNA) where: Base-Base interactions energy: -457.132 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.262298 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -621.882284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.882284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.256735 (E_RNA) where: Base-Base interactions energy: -455.164 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.709 local terms energy: -166.383541 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.325 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -594.036346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338230 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.006 local terms energy: -147.058707 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053548 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.588 local terms energy: -151.604891 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -587.704337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328603 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.006 local terms energy: -145.287909 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -585.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985643 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.000 local terms energy: -141.833430 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.469 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -588.496894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022427 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.126 local terms energy: -151.840149 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -564.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183373 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -131.309060 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -47.599 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -627.371997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.371997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.439221 (E_RNA) where: Base-Base interactions energy: -463.358 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.001 local terms energy: -164.080522 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -623.920783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.920783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.237466 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -181.722 Base-Backbone interact. energy: -0.001 local terms energy: -155.449131 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.317 (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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -621.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.417066 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.002 local terms energy: -169.088092 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -617.703981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344463 (E_RNA) where: Base-Base interactions energy: -461.903 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.043 local terms energy: -156.398773 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.036 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -607.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945751 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.043 local terms energy: -161.821256 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.333 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -590.730674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216216 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.215 local terms energy: -159.016284 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -50.030 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -588.908822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404691 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.175 local terms energy: -148.254577 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -573.675379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873987 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.021 local terms energy: -139.515044 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -577.219515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492347 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.014 local terms energy: -141.927085 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -578.458832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102291 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.044 local terms energy: -145.953776 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.759 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -634.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.203610 (E_RNA) where: Base-Base interactions energy: -466.272 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.041 local terms energy: -168.890327 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.902 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -615.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685460 (E_RNA) where: Base-Base interactions energy: -460.262 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.281 local terms energy: -155.302734 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -612.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967967 (E_RNA) where: Base-Base interactions energy: -455.960 where: short stacking energy: -178.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.006518 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -619.154559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.154559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299933 (E_RNA) where: Base-Base interactions energy: -459.852 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.447540 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -599.848491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.848491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893863 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.001 local terms energy: -143.947952 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -603.313282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.664564 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.044 local terms energy: -153.495909 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -591.221238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673454 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.000 local terms energy: -161.870463 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.335 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -576.245693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730894 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.003 local terms energy: -135.539253 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -561.401151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726708 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.003 local terms energy: -135.086712 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -581.187353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887346 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.044 local terms energy: -140.962438 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.557 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -631.287487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.287487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.427710 (E_RNA) where: Base-Base interactions energy: -470.888 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.004 local terms energy: -160.536393 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -617.529116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.529116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929024 (E_RNA) where: Base-Base interactions energy: -450.430 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.086 local terms energy: -167.412426 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.484 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: 424 Temperature: 1.000000 Total energy: -615.268148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.465025 (E_RNA) where: Base-Base interactions energy: -461.644 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.000 local terms energy: -153.821313 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.048 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -613.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805105 (E_RNA) where: Base-Base interactions energy: -455.664 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.239 local terms energy: -157.902012 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -616.274853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472155 (E_RNA) where: Base-Base interactions energy: -460.889 where: short stacking energy: -175.660 Base-Backbone interact. energy: -0.001 local terms energy: -155.582530 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -598.451670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649297 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.122 local terms energy: -154.626785 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -578.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856425 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.006 local terms energy: -140.479724 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -586.741524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781901 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.006 local terms energy: -143.251634 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -579.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949120 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.166 local terms energy: -147.109781 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -565.384657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721722 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.043 local terms energy: -142.151985 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -623.823159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.823159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.172942 (E_RNA) where: Base-Base interactions energy: -458.131 where: short stacking energy: -180.099 Base-Backbone interact. energy: -0.000 local terms energy: -166.041899 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -615.547584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589477 (E_RNA) where: Base-Base interactions energy: -460.381 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.002 local terms energy: -155.206548 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -614.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063997 (E_RNA) where: Base-Base interactions energy: -451.906 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.009619 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -615.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.996328 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.187342 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -605.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283368 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.253803 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -591.078991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188224 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.047 local terms energy: -146.481710 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -584.987589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474250 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.089 local terms energy: -148.167340 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -581.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572936 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.168 local terms energy: -138.151353 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -576.350957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789698 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -169.455 Base-Backbone interact. energy: 0.299 local terms energy: -139.727044 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.545 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -572.815681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087320 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.241 local terms energy: -134.977337 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -623.441116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.441116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.655184 (E_RNA) where: Base-Base interactions energy: -461.885 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.002 local terms energy: -161.768457 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -624.144906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.344815 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.321 local terms energy: -157.747357 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.200 (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: 426 Temperature: 1.000000 Total energy: -615.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.983171 (E_RNA) where: Base-Base interactions energy: -461.602 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.156 local terms energy: -155.058759 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -610.776496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910998 (E_RNA) where: Base-Base interactions energy: -454.111 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.212 local terms energy: -157.252863 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -601.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788241 (E_RNA) where: Base-Base interactions energy: -453.249 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.001 local terms energy: -148.538027 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -588.717132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056324 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.004 local terms energy: -151.625859 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -590.152451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401752 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.003 local terms energy: -151.943855 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -578.211238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461868 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.014 local terms energy: -136.561121 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -47.468 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -579.176106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018945 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.584 local terms energy: -149.572269 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -565.883683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468455 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.247 local terms energy: -146.494503 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.585 (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: 427 Temperature: 0.900000 Total energy: -621.272891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.272891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296595 (E_RNA) where: Base-Base interactions energy: -460.253 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.003 local terms energy: -161.040062 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.528 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: 427 Temperature: 0.950000 Total energy: -625.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.303589 (E_RNA) where: Base-Base interactions energy: -463.840 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.575 local terms energy: -161.958993 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -609.039122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.039122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099405 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.075 local terms energy: -150.142054 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -609.336479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738415 (E_RNA) where: Base-Base interactions energy: -454.835 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.123 local terms energy: -154.780609 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.782 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -599.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755334 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.923 local terms energy: -153.524248 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.337 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -591.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682630 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.011 local terms energy: -153.264121 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.442 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -585.009704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326498 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.003 local terms energy: -137.572452 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -47.512 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -595.625444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108883 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.569 local terms energy: -152.880919 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -51.793 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -562.272005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011482 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.004 local terms energy: -129.773230 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -577.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777267 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -143.307518 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -623.775614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.775614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.082548 (E_RNA) where: Base-Base interactions energy: -454.798 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.325 local terms energy: -169.056032 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -615.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.541822 (E_RNA) where: Base-Base interactions energy: -459.094 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.787 local terms energy: -157.089773 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -617.004235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.266316 (E_RNA) where: Base-Base interactions energy: -460.131 where: short stacking energy: -180.160 Base-Backbone interact. energy: -0.281 local terms energy: -156.854288 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -615.835193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.389017 (E_RNA) where: Base-Base interactions energy: -454.202 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.238 local terms energy: -161.948569 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.385 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -604.346554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579007 (E_RNA) where: Base-Base interactions energy: -456.550 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.005 local terms energy: -148.396068 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.232 (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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -596.420621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.660513 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.042 local terms energy: -145.600483 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -587.300926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920825 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.220 local terms energy: -149.355897 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -581.196402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426969 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.224 local terms energy: -141.036721 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.540 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -570.503865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980821 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.002 local terms energy: -133.650171 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -559.044935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554496 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -136.622157 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -625.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.629348 (E_RNA) where: Base-Base interactions energy: -463.503 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.002 local terms energy: -162.124985 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.454 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -626.674813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.674813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.930809 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -183.914 Base-Backbone interact. energy: -0.041 local terms energy: -157.562661 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -616.366255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.366255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.736199 (E_RNA) where: Base-Base interactions energy: -456.950 where: short stacking energy: -179.226 Base-Backbone interact. energy: -0.042 local terms energy: -159.744186 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -608.880396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442922 (E_RNA) where: Base-Base interactions energy: -453.610 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.042 local terms energy: -156.544387 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -599.326176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590014 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.086 local terms energy: -147.640766 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -592.450457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720763 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.415 local terms energy: -144.254900 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -595.859155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158248 (E_RNA) where: Base-Base interactions energy: -455.367 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.082 local terms energy: -140.709012 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.029 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -585.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497251 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.001 local terms energy: -145.438774 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.465 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -577.896071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195407 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.002 local terms energy: -149.997963 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -553.362881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241197 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.003 local terms energy: -136.870657 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -46.721 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -634.800374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.800374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.829549 (E_RNA) where: Base-Base interactions energy: -469.176 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.332 local terms energy: -165.321884 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -621.411201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.411201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.832523 (E_RNA) where: Base-Base interactions energy: -465.294 where: short stacking energy: -177.232 Base-Backbone interact. energy: -0.240 local terms energy: -156.297887 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -623.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600714 (E_RNA) where: Base-Base interactions energy: -470.900 where: short stacking energy: -182.270 Base-Backbone interact. energy: -0.240 local terms energy: -152.461430 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -600.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093559 (E_RNA) where: Base-Base interactions energy: -448.765 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.125 local terms energy: -152.204362 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.959 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -597.658630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047460 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.042 local terms energy: -151.367353 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -601.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851827 (E_RNA) where: Base-Base interactions energy: -452.124 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.176 local terms energy: -149.551516 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -595.815408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399550 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.002 local terms energy: -148.845993 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.450 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -575.449326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646448 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.010 local terms energy: -127.606024 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -570.061127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631528 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.005 local terms energy: -146.460933 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -568.863663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924869 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.079 local terms energy: -153.059273 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -632.813107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.813107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418883 (E_RNA) where: Base-Base interactions energy: -460.592 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.011 local terms energy: -172.815797 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -53.005 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: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -617.527844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.986289 (E_RNA) where: Base-Base interactions energy: -460.386 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.001 local terms energy: -157.599760 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.717 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -611.635936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843831 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.000 local terms energy: -157.253905 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.633 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -606.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799758 (E_RNA) where: Base-Base interactions energy: -456.361 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.001 local terms energy: -150.437890 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -598.352711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427840 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.126 local terms energy: -154.018046 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -601.247895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715821 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.001 local terms energy: -148.871020 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -591.416332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543011 (E_RNA) where: Base-Base interactions energy: -449.258 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.101 local terms energy: -142.184105 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -582.571068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780440 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.176 local terms energy: -153.112445 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -569.400537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.400537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321641 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.002 local terms energy: -140.814166 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -566.580504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296161 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.002 local terms energy: -147.106978 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -622.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.790035 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.000 local terms energy: -168.314265 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.116 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -623.253708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.253708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349207 (E_RNA) where: Base-Base interactions energy: -459.669 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.001 local terms energy: -163.679181 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -619.510112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.510112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.717900 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -179.757 Base-Backbone interact. energy: -0.041 local terms energy: -162.285680 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.626 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: 432 Temperature: 1.050000 Total energy: -608.268615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785833 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.001 local terms energy: -169.078081 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.713 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -596.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923933 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.004 local terms energy: -148.861738 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882740 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -140.779556 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -584.761803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963233 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.879 local terms energy: -153.889878 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.201 (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: 432 Temperature: 1.250000 Total energy: -574.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063346 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.162 local terms energy: -146.921292 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -45.795 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -580.661483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087062 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.212 local terms energy: -138.614663 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -542.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530781 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.417 local terms energy: -130.676856 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -620.804689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.804689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105040 (E_RNA) where: Base-Base interactions energy: -459.547 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.000 local terms energy: -161.557630 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.981 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -628.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.354334 (E_RNA) where: Base-Base interactions energy: -469.460 where: short stacking energy: -178.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.892986 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -623.195191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.399298 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.003 local terms energy: -167.009624 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.286 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -606.935873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148165 (E_RNA) where: Base-Base interactions energy: -454.063 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.126 local terms energy: -152.959022 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -600.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799611 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.105182 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -593.307683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906772 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -147.821755 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.132 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -589.609083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857290 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.007 local terms energy: -142.885305 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.765 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -582.456889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908281 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.003 local terms energy: -142.415386 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -589.204197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463518 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.002 local terms energy: -136.756190 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -560.131005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533960 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.043 local terms energy: -134.050031 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -629.005837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.265223 (E_RNA) where: Base-Base interactions energy: -464.609 where: short stacking energy: -180.844 Base-Backbone interact. energy: -0.000 local terms energy: -164.655956 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.552 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -617.699282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787354 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.041 local terms energy: -163.357957 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -614.659736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.040641 (E_RNA) where: Base-Base interactions energy: -457.902 where: short stacking energy: -177.560 Base-Backbone interact. energy: -0.042 local terms energy: -157.096826 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.134 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -604.315520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627741 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.119172 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -47.126 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -600.150458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495118 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.000 local terms energy: -153.843791 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -595.803788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914589 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.000 local terms energy: -155.510746 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -593.974999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233127 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.000 local terms energy: -152.154548 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -583.830360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108392 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.203398 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -568.815045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141323 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.042 local terms energy: -140.891991 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -574.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043713 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.004 local terms energy: -144.298258 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -625.929996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.929996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.203905 (E_RNA) where: Base-Base interactions energy: -452.423 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.041 local terms energy: -173.739148 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -625.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.407695 (E_RNA) where: Base-Base interactions energy: -460.939 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.172 local terms energy: -165.297171 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.086 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -614.159103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.611614 (E_RNA) where: Base-Base interactions energy: -454.936 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.242 local terms energy: -159.433516 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -601.898227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288852 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.003 local terms energy: -159.946299 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.425 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -600.354041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722412 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.219 local terms energy: -155.914275 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.845 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -614.370041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.370041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514667 (E_RNA) where: Base-Base interactions energy: -451.948 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.001 local terms energy: -162.689557 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -582.429847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708130 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.003 local terms energy: -145.795464 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -582.464719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779191 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.001 local terms energy: -152.902606 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -572.845591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024897 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.787 local terms energy: -147.678717 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -571.532398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638888 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.172 local terms energy: -137.951023 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -634.039918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.039918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.231033 (E_RNA) where: Base-Base interactions energy: -461.720 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.000 local terms energy: -172.511098 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -52.086 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -625.859849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.859849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.212417 (E_RNA) where: Base-Base interactions energy: -458.649 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.165 local terms energy: -167.398969 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -626.772423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.772423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.993283 (E_RNA) where: Base-Base interactions energy: -460.018 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.161 local terms energy: -166.832369 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -617.624423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.745346 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.000 local terms energy: -171.479217 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -601.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809356 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.290 local terms energy: -160.568304 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -586.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205450 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.270281 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -592.218645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400041 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.004 local terms energy: -145.071505 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -577.972620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468737 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.003 local terms energy: -151.768966 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -578.699785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835543 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.122 local terms energy: -141.915515 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -572.563266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745927 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.126 local terms energy: -144.117092 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -630.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.542666 (E_RNA) where: Base-Base interactions energy: -465.801 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.333 local terms energy: -164.408662 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.053 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -615.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.311195 (E_RNA) where: Base-Base interactions energy: -458.453 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.454 local terms energy: -157.405016 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.219 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -627.593251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.593251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.851653 (E_RNA) where: Base-Base interactions energy: -454.244 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.001 local terms energy: -173.606831 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -52.796 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: 437 Temperature: 1.050000 Total energy: -612.403323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.403323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497638 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.415 local terms energy: -161.008110 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -605.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640946 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -161.294285 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -599.204038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440660 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.000 local terms energy: -155.246255 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -596.859437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237508 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.000 local terms energy: -154.246553 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.545 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: 437 Temperature: 1.250000 Total energy: -573.461038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859895 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.002 local terms energy: -144.064436 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -564.409710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887345 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.007 local terms energy: -129.184000 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.373 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -564.650118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317110 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.124 local terms energy: -138.120904 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -638.093135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.093135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.241175 (E_RNA) where: Base-Base interactions energy: -462.362 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.167 local terms energy: -175.977302 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -616.700360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.155955 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -180.142 Base-Backbone interact. energy: -0.281 local terms energy: -152.900614 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.129 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -619.378645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.614076 (E_RNA) where: Base-Base interactions energy: -453.455 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.042 local terms energy: -166.117309 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.335 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -630.524066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.524066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.615342 (E_RNA) where: Base-Base interactions energy: -463.172 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.005 local terms energy: -167.438196 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -601.641735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025265 (E_RNA) where: Base-Base interactions energy: -450.682 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.371 local terms energy: -150.971678 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -603.388470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734200 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.002 local terms energy: -152.954284 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -587.296196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332775 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.794 local terms energy: -150.591161 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -586.628041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056785 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.002 local terms energy: -148.856083 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -578.247907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568659 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.005 local terms energy: -145.534149 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -557.924882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446720 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.002 local terms energy: -121.022231 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -622.805500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.805500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874413 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -178.538 Base-Backbone interact. energy: -0.008 local terms energy: -162.864258 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -625.838982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.838982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.137306 (E_RNA) where: Base-Base interactions energy: -460.416 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.575 local terms energy: -165.146764 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.654 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -609.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.716935 (E_RNA) where: Base-Base interactions energy: -456.473 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.001 local terms energy: -153.242610 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -610.380118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555016 (E_RNA) where: Base-Base interactions energy: -460.804 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.122 local terms energy: -149.628908 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.477 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -608.509397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699372 (E_RNA) where: Base-Base interactions energy: -450.198 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.001 local terms energy: -159.447928 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -591.251715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473690 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.165 local terms energy: -152.442614 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -44.974 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -586.941474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107131 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.239 local terms energy: -145.952465 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -576.246491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832275 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.002 local terms energy: -147.533449 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -586.941987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333662 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.000 local terms energy: -154.948077 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.925 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -555.818694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979682 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -155.618 Base-Backbone interact. energy: 1.182 local terms energy: -129.831860 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -624.919111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.321093 (E_RNA) where: Base-Base interactions energy: -461.138 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.001 local terms energy: -164.181848 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -625.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.174701 (E_RNA) where: Base-Base interactions energy: -463.422 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.569 local terms energy: -162.183358 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.698 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: 440 Temperature: 1.000000 Total energy: -614.576084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.576084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.022790 (E_RNA) where: Base-Base interactions energy: -454.649 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.001 local terms energy: -160.372803 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.591 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -607.809460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974446 (E_RNA) where: Base-Base interactions energy: -452.028 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.945203 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -594.276008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686108 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.001 local terms energy: -140.217192 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.161 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -590.221463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383493 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -163.470 Base-Backbone interact. energy: 0.778 local terms energy: -165.752904 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -588.779980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234592 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.001 local terms energy: -146.501777 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -584.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777472 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.000 local terms energy: -148.945947 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -573.127340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991168 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.006 local terms energy: -162.945000 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -565.694688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946637 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.636 local terms energy: -136.509202 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -618.922313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.922313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.157387 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -175.626 Base-Backbone interact. energy: 0.913 local terms energy: -162.644126 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -620.423560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.423560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.877808 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -179.460 Base-Backbone interact. energy: -0.125 local terms energy: -162.713845 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -52.167 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -614.109336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346326 (E_RNA) where: Base-Base interactions energy: -453.907 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.438575 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -614.761617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194298 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.826205 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.782 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -595.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811938 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.420 local terms energy: -151.961824 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -595.913943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262111 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.001 local terms energy: -153.593746 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.923 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -589.401376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523700 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.024 local terms energy: -145.470339 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -574.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317881 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.008 local terms energy: -148.100419 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.353 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: 441 Temperature: 1.300000 Total energy: -575.864014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080704 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.393956 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -572.816273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270469 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.241 local terms energy: -131.228499 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.196082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948177 (E_RNA) where: Base-Base interactions energy: -456.250 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.006 local terms energy: -159.984593 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -614.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910698 (E_RNA) where: Base-Base interactions energy: -450.845 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.133 local terms energy: -163.932602 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.130 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -614.206661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.230000 (E_RNA) where: Base-Base interactions energy: -453.304 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.123 local terms energy: -160.803662 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -608.812421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812421 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.001 local terms energy: -166.904888 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -588.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908919 (E_RNA) where: Base-Base interactions energy: -445.508 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.069 local terms energy: -143.332094 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -587.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920292 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -148.384647 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -599.904482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128149 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.001 local terms energy: -153.228965 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -576.022688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171432 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -170.527 Base-Backbone interact. energy: 0.659 local terms energy: -135.128119 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -584.299841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800515 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.125 local terms energy: -139.753181 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -576.434021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796436 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -140.765211 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -48.287 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -627.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.883580 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.596 local terms energy: -160.887669 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.927 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -620.991311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.074698 (E_RNA) where: Base-Base interactions energy: -453.412 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -167.662028 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.658 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -614.365419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596263 (E_RNA) where: Base-Base interactions energy: -455.220 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.374509 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.756 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -601.727164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829981 (E_RNA) where: Base-Base interactions energy: -459.404 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.039 local terms energy: -143.387028 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.495 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -601.759533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138942 (E_RNA) where: Base-Base interactions energy: -450.405 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.001 local terms energy: -151.733172 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -597.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209408 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.000 local terms energy: -154.921413 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -584.959378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502225 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.214 local terms energy: -144.842680 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -49.616 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -587.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412565 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -154.901285 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -567.683985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888322 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.002 local terms energy: -153.564503 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -559.508853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443792 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.042 local terms energy: -133.543813 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -47.276 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -631.782846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.782846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.817630 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.001 local terms energy: -164.818354 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -623.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.469224 (E_RNA) where: Base-Base interactions energy: -458.279 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.004 local terms energy: -165.186237 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.900 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -621.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.724661 (E_RNA) where: Base-Base interactions energy: -456.114 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.610418 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -623.006222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.412821 (E_RNA) where: Base-Base interactions energy: -453.702 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.003 local terms energy: -169.708097 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -51.757 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -597.547583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677095 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.439 local terms energy: -148.412255 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -597.743730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043717 (E_RNA) where: Base-Base interactions energy: -454.312 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.289 local terms energy: -143.442520 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.921 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -581.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204048 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.002 local terms energy: -142.315909 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -583.387773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046475 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.166 local terms energy: -150.652051 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -51.127 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -574.740250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898827 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.588 local terms energy: -146.992330 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -562.692686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384448 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.046 local terms energy: -146.798294 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -47.357 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -634.546459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.546459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.712369 (E_RNA) where: Base-Base interactions energy: -463.385 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.001 local terms energy: -171.327013 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -617.421492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.421492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.912957 (E_RNA) where: Base-Base interactions energy: -458.839 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.043 local terms energy: -159.031309 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.353 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -619.166828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.166828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503403 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.575 local terms energy: -165.158044 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -606.087085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510046 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.042 local terms energy: -159.660125 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -606.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427289 (E_RNA) where: Base-Base interactions energy: -447.134 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.122 local terms energy: -160.170917 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -594.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392381 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.042 local terms energy: -156.304851 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -591.161896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306522 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.007 local terms energy: -145.700808 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -579.176607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322796 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.000 local terms energy: -139.793656 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -567.686245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092990 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.001 local terms energy: -145.933019 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.679 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -520.272309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331563 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.014 local terms energy: -127.657459 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 1.059 (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: 446 Temperature: 0.900000 Total energy: -623.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.738941 (E_RNA) where: Base-Base interactions energy: -458.058 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.006 local terms energy: -165.932535 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -630.512490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.512490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.579361 (E_RNA) where: Base-Base interactions energy: -465.484 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.000 local terms energy: -165.095004 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -610.022648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240121 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.000 local terms energy: -155.206467 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -601.891574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246708 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.041 local terms energy: -157.599645 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.300 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -611.546935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.546935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699639 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.291 local terms energy: -166.915890 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -597.557251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.640594 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.852444 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -585.902985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130834 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.179057 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -592.376353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837348 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.001 local terms energy: -151.149780 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -46.096 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -558.372465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807767 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -157.679 Base-Backbone interact. energy: 0.431 local terms energy: -138.829113 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -558.641952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864483 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.004 local terms energy: -137.278514 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -624.339740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.339740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.651100 (E_RNA) where: Base-Base interactions energy: -455.271 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.008 local terms energy: -169.371650 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.131 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -624.561048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.561048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.815231 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.001 local terms energy: -167.151132 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.441 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -609.542727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.542727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904486 (E_RNA) where: Base-Base interactions energy: -453.596 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.041 local terms energy: -156.267156 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -610.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620062 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.000 local terms energy: -161.151032 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.940 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -608.582169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800507 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.001 local terms energy: -154.731130 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -592.404761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932701 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.006 local terms energy: -147.915863 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -51.869 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -585.506237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054543 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -139.041553 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -569.961187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316385 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.046 local terms energy: -150.120675 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -577.675696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908345 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.003 local terms energy: -146.757649 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -565.370281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647024 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.594 local terms energy: -135.740365 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -633.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.524028 (E_RNA) where: Base-Base interactions energy: -465.123 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.575 local terms energy: -167.893278 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -621.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.972382 (E_RNA) where: Base-Base interactions energy: -472.767 where: short stacking energy: -182.989 Base-Backbone interact. energy: -0.001 local terms energy: -149.204512 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -620.869274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.869274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.730971 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -178.152 Base-Backbone interact. energy: -0.043 local terms energy: -162.224210 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.295 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -610.635190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.933441 (E_RNA) where: Base-Base interactions energy: -453.309 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.009 local terms energy: -157.615324 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.157 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -603.000825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087631 (E_RNA) where: Base-Base interactions energy: -451.971 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.001 local terms energy: -151.115510 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -588.596837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807633 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.795527 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -581.891431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268362 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.576 local terms energy: -149.576049 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.377 (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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -580.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943897 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -147.828226 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -583.667626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.667626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161492 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.010 local terms energy: -147.778796 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -571.024409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452449 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.008 local terms energy: -140.179627 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -632.000142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.252462 (E_RNA) where: Base-Base interactions energy: -468.273 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.000 local terms energy: -164.290283 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -626.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.947782 (E_RNA) where: Base-Base interactions energy: -461.278 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.005 local terms energy: -165.776686 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -618.996513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.996513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.272374 (E_RNA) where: Base-Base interactions energy: -456.600 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.000 local terms energy: -162.671416 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.920 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -613.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075472 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.002 local terms energy: -150.924941 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -605.363973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642639 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.160 local terms energy: -158.724001 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -595.728439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533086 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.022 local terms energy: -150.618223 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -579.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655697 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.003 local terms energy: -139.799123 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -580.204872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369562 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -136.029496 where: bonds (distance) C4'-P energy: -6.946 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -573.077921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817161 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.122 local terms energy: -148.922664 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -566.936846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121103 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.004 local terms energy: -141.912611 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -627.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.540799 (E_RNA) where: Base-Base interactions energy: -459.593 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.043 local terms energy: -167.905393 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -617.199376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.199376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.372383 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -178.091 Base-Backbone interact. energy: -0.042 local terms energy: -152.610097 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -609.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842874 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.774 local terms energy: -168.119802 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.064 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -603.462631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695907 (E_RNA) where: Base-Base interactions energy: -454.790 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.002 local terms energy: -148.904745 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.863 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: 450 Temperature: 1.100000 Total energy: -603.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844807 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.000 local terms energy: -152.847214 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -591.395136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817909 (E_RNA) where: Base-Base interactions energy: -450.585 where: short stacking energy: -175.286 Base-Backbone interact. energy: 1.578 local terms energy: -142.810168 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -591.914515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417056 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.001 local terms energy: -151.844676 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.269 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -575.548619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838140 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.043 local terms energy: -140.724840 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.790 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -571.106889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200327 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.245 local terms energy: -144.727509 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -565.045587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734213 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.004 local terms energy: -135.439807 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -630.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.234669 (E_RNA) where: Base-Base interactions energy: -465.097 where: short stacking energy: -177.008 Base-Backbone interact. energy: -0.004 local terms energy: -166.155579 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -612.844902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686644 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.043 local terms energy: -156.516881 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.543 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -614.628598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914128 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.029 local terms energy: -164.035360 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -610.690003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.846305 (E_RNA) where: Base-Base interactions energy: -453.838 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.002 local terms energy: -157.427025 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -617.345539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.345539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.932959 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.000 local terms energy: -168.450980 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.407 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: 451 Temperature: 1.150000 Total energy: -597.642533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.642533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765434 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.005 local terms energy: -146.619575 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -592.255903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725195 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.241 local terms energy: -157.710878 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.104 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -584.957824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202131 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -141.023395 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -585.213055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291075 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -167.928 Base-Backbone interact. energy: 0.441 local terms energy: -145.565850 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -572.852478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256523 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.007 local terms energy: -149.333090 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -623.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.466956 (E_RNA) where: Base-Base interactions energy: -466.880 where: short stacking energy: -179.162 Base-Backbone interact. energy: -0.004 local terms energy: -156.582660 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -622.875966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.056285 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -177.651 Base-Backbone interact. energy: -0.043 local terms energy: -162.687352 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.847 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -612.366382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.424065 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.001 local terms energy: -148.775691 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -618.408117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508973 (E_RNA) where: Base-Base interactions energy: -454.662 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.845531 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -602.030629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.030629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269289 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -168.440213 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -599.131313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765198 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.002 local terms energy: -158.322577 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.974 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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -581.227955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351277 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.588 local terms energy: -143.398011 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -587.113446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398558 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -155.815656 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -573.333604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985814 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.239 local terms energy: -147.087032 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -586.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508576 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.908625 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -625.651128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.949712 (E_RNA) where: Base-Base interactions energy: -460.522 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.003 local terms energy: -165.424579 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.666 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: 453 Temperature: 0.950000 Total energy: -615.371577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.371577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.631752 (E_RNA) where: Base-Base interactions energy: -457.843 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.017 local terms energy: -157.771920 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.510 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -621.249271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.249271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.302799 (E_RNA) where: Base-Base interactions energy: -459.622 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.000 local terms energy: -161.680651 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -606.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396443 (E_RNA) where: Base-Base interactions energy: -448.201 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.002 local terms energy: -159.193821 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.464 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -605.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754830 (E_RNA) where: Base-Base interactions energy: -453.933 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.042 local terms energy: -151.780035 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.343 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -596.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010932 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.487 local terms energy: -159.716288 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.488 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -592.203684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565694 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.008 local terms energy: -149.900402 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -50.385 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -587.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588466 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.215 local terms energy: -142.877358 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -50.544 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: 453 Temperature: 1.300000 Total energy: -597.880367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535924 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -172.417 Base-Backbone interact. energy: 0.132 local terms energy: -151.427086 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.170 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -568.097255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945474 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.568 local terms energy: -138.061741 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -623.017203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.017203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470970 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.042 local terms energy: -158.813469 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.977 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -619.755137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.755137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.066639 (E_RNA) where: Base-Base interactions energy: -458.036 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.030194 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.903 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -615.475417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701751 (E_RNA) where: Base-Base interactions energy: -458.828 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.043 local terms energy: -156.830581 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -615.552856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.552856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769884 (E_RNA) where: Base-Base interactions energy: -455.358 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.000 local terms energy: -160.411121 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.356 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -611.114608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575145 (E_RNA) where: Base-Base interactions energy: -452.347 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.000 local terms energy: -159.227732 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.768 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -589.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983097 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.000 local terms energy: -151.494571 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -592.802833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176205 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.002 local terms energy: -152.450026 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.798 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: 454 Temperature: 1.250000 Total energy: -591.544213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644410 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.127 local terms energy: -156.027623 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -568.802845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.802845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623232 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -149.163523 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -569.309864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488921 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.002 local terms energy: -142.347655 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -622.426170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.426170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431400 (E_RNA) where: Base-Base interactions energy: -457.712 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.315509 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.005 (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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -625.120340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.120340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.432636 (E_RNA) where: Base-Base interactions energy: -457.909 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.213 local terms energy: -167.310750 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.418 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -616.748170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.748170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.991898 (E_RNA) where: Base-Base interactions energy: -460.926 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.045 local terms energy: -156.021145 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.423 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -617.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.372293 (E_RNA) where: Base-Base interactions energy: -459.340 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.000 local terms energy: -159.031674 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.266 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -610.352465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515428 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.163 local terms energy: -144.842830 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -600.470829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089954 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -170.406 Base-Backbone interact. energy: 0.051 local terms energy: -160.087674 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -603.589914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799088 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.002 local terms energy: -160.287799 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -574.750260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206628 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.706849 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -580.832072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106679 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.014 local terms energy: -139.930279 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -561.546214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047655 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.000 local terms energy: -138.485254 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -624.579488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.579488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.766135 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.001 local terms energy: -171.256248 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -617.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707837 (E_RNA) where: Base-Base interactions energy: -451.950 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.009 local terms energy: -165.749325 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.050 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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -619.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.411823 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.287 local terms energy: -165.530725 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -613.912916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.912916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.026076 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -177.304 Base-Backbone interact. energy: -0.632 local terms energy: -156.749650 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -608.286919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670285 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -177.233 Base-Backbone interact. energy: -0.001 local terms energy: -153.295010 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -592.495687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924109 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.002 local terms energy: -160.382504 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -582.909248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170755 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.005 local terms energy: -150.439069 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -582.793317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729761 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.010 local terms energy: -150.222080 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -576.137408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178022 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -135.492968 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -574.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656966 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.001 local terms energy: -146.551680 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -625.295924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.295924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.548623 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.043 local terms energy: -168.142943 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.389 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -624.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128322 (E_RNA) where: Base-Base interactions energy: -462.314 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.587 local terms energy: -161.227527 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -610.329315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.827038 (E_RNA) where: Base-Base interactions energy: -466.988 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.002 local terms energy: -146.907269 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -620.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603226 (E_RNA) where: Base-Base interactions energy: -462.185 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.002 local terms energy: -158.415723 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -601.948560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.948560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149528 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.004 local terms energy: -162.700111 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -49.620 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -581.794930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059774 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.003 local terms energy: -146.468474 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -592.983910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114553 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.002 local terms energy: -147.147834 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -575.322552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370236 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -163.334 Base-Backbone interact. energy: 1.288 local terms energy: -151.834737 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -565.057178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483430 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.052 local terms energy: -147.632820 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -568.933482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196078 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.001 local terms energy: -134.855929 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -630.295572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.295572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.418685 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -177.685 Base-Backbone interact. energy: -0.000 local terms energy: -170.868703 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -50.106 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: 458 Temperature: 0.950000 Total energy: -622.315687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.315687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.524101 (E_RNA) where: Base-Base interactions energy: -457.059 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.464475 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -621.851208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.006193 (E_RNA) where: Base-Base interactions energy: -460.813 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.157 local terms energy: -161.035538 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -616.634981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.634981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032574 (E_RNA) where: Base-Base interactions energy: -459.863 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.005 local terms energy: -157.591198 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -597.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667762 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -170.189 Base-Backbone interact. energy: 1.975 local terms energy: -152.598163 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.525 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -597.079482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404729 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.000 local terms energy: -155.000739 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -592.819139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133523 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.042 local terms energy: -153.363458 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -587.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769312 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -164.376 Base-Backbone interact. energy: 0.223 local terms energy: -164.184697 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.162 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -579.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539581 (E_RNA) where: Base-Base interactions energy: -434.112 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.426479 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -567.087673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980206 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.327 local terms energy: -141.284046 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -623.057029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.057029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278281 (E_RNA) where: Base-Base interactions energy: -462.158 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.002 local terms energy: -161.117840 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -630.857760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.857760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.059151 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.000 local terms energy: -171.981248 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -610.511448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742591 (E_RNA) where: Base-Base interactions energy: -454.242 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.010 local terms energy: -156.490544 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -48.674 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -606.211786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534845 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.004 local terms energy: -160.533184 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -602.659080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115366 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -176.845 Base-Backbone interact. energy: -0.127 local terms energy: -157.958825 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -597.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320413 (E_RNA) where: Base-Base interactions energy: -445.962 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.031 local terms energy: -152.327301 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.005 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -586.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143556 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.002 local terms energy: -146.369714 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -581.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512131 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.004 local terms energy: -157.441144 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -560.740717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046017 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.317 local terms energy: -140.031942 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -559.385232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875376 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.644 local terms energy: -137.736353 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -47.217 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -629.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.415868 (E_RNA) where: Base-Base interactions energy: -463.338 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.000 local terms energy: -166.077919 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.007 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -617.256700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493757 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.002 local terms energy: -157.544517 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.662 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -605.604942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955065 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.005 local terms energy: -158.818786 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.916 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -600.617347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818552 (E_RNA) where: Base-Base interactions energy: -453.853 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.295 local terms energy: -146.671132 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -598.838222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348285 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.007 local terms energy: -154.074134 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -606.772555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595017 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -170.839 Base-Backbone interact. energy: 0.771 local terms energy: -159.563853 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.524 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -586.663648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906826 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.153 local terms energy: -148.293191 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -592.532511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858197 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.280 local terms energy: -153.928017 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -566.953246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320314 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.005 local terms energy: -130.154413 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -547.955124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829539 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.006 local terms energy: -132.446358 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -46.541 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -637.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.897467 (E_RNA) where: Base-Base interactions energy: -470.694 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.000 local terms energy: -167.203175 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -625.001837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.001837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157281 (E_RNA) where: Base-Base interactions energy: -465.407 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.000 local terms energy: -160.201529 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.323978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.323978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872896 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -171.075 Base-Backbone interact. energy: 0.301 local terms energy: -159.233242 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -613.400176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629267 (E_RNA) where: Base-Base interactions energy: -456.022 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.001 local terms energy: -157.606069 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -597.065832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756117 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.055 local terms energy: -153.913674 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.327 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -590.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681041 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.009 local terms energy: -154.424554 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.999 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -589.784766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217486 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.042 local terms energy: -157.484325 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -591.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982613 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.542242 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -578.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580699 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -146.791691 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -545.585304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742843 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.034 local terms energy: -131.684661 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -633.919541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.919541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.920593 (E_RNA) where: Base-Base interactions energy: -465.998 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.000 local terms energy: -167.984668 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -629.354976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.354976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.617869 (E_RNA) where: Base-Base interactions energy: -468.968 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.000 local terms energy: -160.649673 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -611.272015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.272015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916182 (E_RNA) where: Base-Base interactions energy: -454.212 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.484 local terms energy: -157.219637 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.801 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -608.494588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.823197 (E_RNA) where: Base-Base interactions energy: -452.086 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.735569 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.517 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -599.929199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215711 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.836 local terms energy: -152.968767 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.205 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -598.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904004 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -169.029 Base-Backbone interact. energy: 0.390 local terms energy: -155.183215 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.280 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -585.796053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.796053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286482 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.001 local terms energy: -144.718733 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -577.607910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720687 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.051 local terms energy: -143.931678 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -564.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837456 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.001 local terms energy: -146.072182 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -555.394077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165191 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.006 local terms energy: -128.716588 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -628.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.378458 (E_RNA) where: Base-Base interactions energy: -464.809 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.763260 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -622.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.814141 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.045 local terms energy: -168.907256 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -612.585826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.848860 (E_RNA) where: Base-Base interactions energy: -458.915 where: short stacking energy: -178.619 Base-Backbone interact. energy: -1.149 local terms energy: -152.784834 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -605.851749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951307 (E_RNA) where: Base-Base interactions energy: -453.113 where: short stacking energy: -179.343 Base-Backbone interact. energy: -0.002 local terms energy: -152.836155 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -609.110405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307467 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.197 local terms energy: -157.105318 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -589.393781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847543 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.003 local terms energy: -149.091073 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -47.689 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -582.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314350 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.126 local terms energy: -138.873541 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -578.215538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586605 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.159 local terms energy: -143.861400 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -46.437 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -578.852048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.009538 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.252 local terms energy: -153.545455 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -560.701623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234308 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.354 local terms energy: -138.735703 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -47.582 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -628.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.996605 (E_RNA) where: Base-Base interactions energy: -461.630 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.041 local terms energy: -167.325589 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -620.436882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481703 (E_RNA) where: Base-Base interactions energy: -466.444 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.093 local terms energy: -153.944975 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -612.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.524522 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.004 local terms energy: -163.038534 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.770 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: 464 Temperature: 1.050000 Total energy: -610.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991244 (E_RNA) where: Base-Base interactions energy: -457.703 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.321 local terms energy: -152.967350 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -589.116364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945414 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.002 local terms energy: -145.522516 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -597.732013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144248 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.294 local terms energy: -148.520393 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -587.739068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051629 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.016 local terms energy: -150.166586 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -587.073270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414482 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.001 local terms energy: -144.785370 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -48.987 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -562.228099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476943 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.218 local terms energy: -127.414723 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -560.370451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533544 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.592 local terms energy: -146.357340 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -638.155506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.155506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.291589 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -181.580 Base-Backbone interact. energy: -0.292 local terms energy: -166.575688 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -627.166417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.580830 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.001 local terms energy: -164.520994 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.667 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -623.719914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.719914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.746931 (E_RNA) where: Base-Base interactions energy: -461.726 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.015 local terms energy: -162.006587 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -610.912992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133666 (E_RNA) where: Base-Base interactions energy: -450.636 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.496689 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -49.177 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -587.053458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387052 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -169.361 Base-Backbone interact. energy: 1.381 local terms energy: -146.514080 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -590.206244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568625 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.045 local terms energy: -145.352355 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -48.351 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -591.189316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924552 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.158 local terms energy: -157.775414 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.950 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -578.313883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507704 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.022 local terms energy: -144.644489 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -580.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122629 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.122 local terms energy: -149.134956 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -48.165 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -568.324444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871370 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.026 local terms energy: -137.876215 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -631.176676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.176676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.499806 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.115 local terms energy: -168.211885 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -631.148478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.148478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.327597 (E_RNA) where: Base-Base interactions energy: -466.904 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.001 local terms energy: -164.422764 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.274 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -610.970823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.015943 (E_RNA) where: Base-Base interactions energy: -455.039 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.042 local terms energy: -155.934679 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.645 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -604.597551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985248 (E_RNA) where: Base-Base interactions energy: -457.380 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.005 local terms energy: -147.600335 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.340 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -600.228510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939021 (E_RNA) where: Base-Base interactions energy: -456.168 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.001 local terms energy: -144.769614 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.545 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -588.501840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983999 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.001 local terms energy: -150.842810 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.186 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -594.838411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887777 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.003 local terms energy: -156.428593 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -590.376523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788723 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.136033 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.838 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -572.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254204 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -138.616979 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.438 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: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -568.008479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526775 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -167.259 Base-Backbone interact. energy: 0.187 local terms energy: -134.422228 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -624.929827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.929827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.000315 (E_RNA) where: Base-Base interactions energy: -456.990 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.001 local terms energy: -168.010120 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -619.486904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.486904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.661553 (E_RNA) where: Base-Base interactions energy: -456.519 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.486 local terms energy: -162.656858 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.582 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: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -618.381514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.474039 (E_RNA) where: Base-Base interactions energy: -455.190 where: short stacking energy: -176.042 Base-Backbone interact. energy: -0.451 local terms energy: -162.832763 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.402 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -617.297132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.297132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539980 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.000 local terms energy: -169.319343 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -600.744847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826248 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.158 local terms energy: -156.866802 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -600.302969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726045 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.003 local terms energy: -160.334149 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -579.664146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865783 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.283 local terms energy: -146.999460 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -577.629911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266741 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.004 local terms energy: -146.322889 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -578.919342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209220 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -142.946037 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.273 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -547.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677892 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.463 local terms energy: -129.949186 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -46.692 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -625.480494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.480494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.614863 (E_RNA) where: Base-Base interactions energy: -466.703 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.041 local terms energy: -159.234105 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -621.451373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.451373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586847 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.001 local terms energy: -154.617836 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.744 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -616.340735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.340735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.506067 (E_RNA) where: Base-Base interactions energy: -457.323 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.168 local terms energy: -159.015141 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.279 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -623.371216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.371216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673066 (E_RNA) where: Base-Base interactions energy: -462.481 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.190745 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -611.217275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.217275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319478 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.587 local terms energy: -156.419969 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -587.887758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323846 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.003 local terms energy: -145.293755 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -589.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583566 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -168.358 Base-Backbone interact. energy: -1.165 local terms energy: -150.340199 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.820 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -573.105335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543784 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -141.341917 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -47.202 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -575.536602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699815 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.003 local terms energy: -137.276790 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -570.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220867 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.575 local terms energy: -148.019836 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -635.275503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.275503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.653111 (E_RNA) where: Base-Base interactions energy: -461.221 where: short stacking energy: -178.791 Base-Backbone interact. energy: -0.063 local terms energy: -174.678300 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -617.965098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.965098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.117676 (E_RNA) where: Base-Base interactions energy: -460.654 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.462807 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.497 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -607.270914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636289 (E_RNA) where: Base-Base interactions energy: -453.170 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.001 local terms energy: -154.465511 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.494 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -608.135801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.135801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318834 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.129 local terms energy: -155.166349 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -604.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955014 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.275490 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.581 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -595.764342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068157 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.006 local terms energy: -154.044818 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.036 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -582.842721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014926 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.531 local terms energy: -144.034527 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -577.204543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913409 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.005 local terms energy: -141.119920 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -47.224 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -576.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009637 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.002 local terms energy: -133.724216 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -576.542344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900321 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.239 local terms energy: -146.663155 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -623.717033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.717033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.015121 (E_RNA) where: Base-Base interactions energy: -462.416 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.001 local terms energy: -161.746288 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -618.725404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.725404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953210 (E_RNA) where: Base-Base interactions energy: -467.187 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.001 local terms energy: -151.764825 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.158 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -623.478626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.478626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.624534 (E_RNA) where: Base-Base interactions energy: -462.356 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.002 local terms energy: -161.265990 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -616.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.339079 (E_RNA) where: Base-Base interactions energy: -460.260 where: short stacking energy: -180.880 Base-Backbone interact. energy: -0.174 local terms energy: -156.905089 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.756 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: 470 Temperature: 1.100000 Total energy: -611.158196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.158196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.576170 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.240 local terms energy: -160.788078 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -595.622829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.973499 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.002 local terms energy: -150.035343 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.571235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216993 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.016 local terms energy: -138.619922 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -581.953726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328302 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.007 local terms energy: -157.262932 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -582.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795899 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.004 local terms energy: -150.139006 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -557.550785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074224 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.160 local terms energy: -139.589098 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -47.009 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -629.192642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.192642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.260338 (E_RNA) where: Base-Base interactions energy: -470.030 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.589637 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -620.185868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.185868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.428964 (E_RNA) where: Base-Base interactions energy: -458.877 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.551141 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -610.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909831 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.651 local terms energy: -166.188460 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -604.316068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688007 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.041 local terms energy: -157.923314 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.173 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -602.911777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424910 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.146 local terms energy: -160.921439 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -594.996448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530418 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.001 local terms energy: -149.477132 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.179 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -570.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641350 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.004 local terms energy: -152.758929 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -583.554218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341852 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.003 local terms energy: -141.614120 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -570.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060389 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.008 local terms energy: -146.797957 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -553.220355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675886 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -128.528232 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -625.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.400133 (E_RNA) where: Base-Base interactions energy: -459.727 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.163 local terms energy: -166.050958 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -624.036095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.036095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.139045 (E_RNA) where: Base-Base interactions energy: -458.250 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.004 local terms energy: -165.884962 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -615.460274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.460274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.622170 (E_RNA) where: Base-Base interactions energy: -467.185 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.001 local terms energy: -148.436532 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.178 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -607.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.394836 (E_RNA) where: Base-Base interactions energy: -457.446 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.004 local terms energy: -150.944152 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -48.858 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -593.229589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509636 (E_RNA) where: Base-Base interactions energy: -455.259 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.002 local terms energy: -138.248521 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -595.980929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069787 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.001 local terms energy: -150.526421 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -570.371596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.821560 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.037 local terms energy: -136.308214 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -583.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783187 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.011 local terms energy: -147.286106 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.179 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -574.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742039 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.157 local terms energy: -132.636437 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -566.185609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481069 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -146.605942 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -627.607786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.607786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.745382 (E_RNA) where: Base-Base interactions energy: -465.650 where: short stacking energy: -181.764 Base-Backbone interact. energy: -0.003 local terms energy: -162.139382 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -624.112623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.112623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341447 (E_RNA) where: Base-Base interactions energy: -464.960 where: short stacking energy: -177.288 Base-Backbone interact. energy: -0.157 local terms energy: -159.223594 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.777 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -616.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.342483 (E_RNA) where: Base-Base interactions energy: -458.646 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.001 local terms energy: -157.695891 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -605.578585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153516 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.002 local terms energy: -156.130181 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.606 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: 473 Temperature: 1.100000 Total energy: -608.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096744 (E_RNA) where: Base-Base interactions energy: -450.371 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.122 local terms energy: -159.224082 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -602.822215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901196 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.156 local terms energy: -154.909400 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -583.397130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902567 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -168.533 Base-Backbone interact. energy: 2.070 local terms energy: -144.582568 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -586.463771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687751 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.042 local terms energy: -142.110385 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -572.912657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124755 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.160 local terms energy: -139.372118 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -558.403623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503751 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.003 local terms energy: -138.689723 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -629.325736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.325736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.535326 (E_RNA) where: Base-Base interactions energy: -468.060 where: short stacking energy: -181.417 Base-Backbone interact. energy: -0.001 local terms energy: -161.474889 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -620.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.162553 (E_RNA) where: Base-Base interactions energy: -462.624 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.002 local terms energy: -158.536128 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -621.556281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.556281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700245 (E_RNA) where: Base-Base interactions energy: -459.278 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.215 local terms energy: -162.207775 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.906 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -607.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580799 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.172 local terms energy: -164.903022 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.776 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -603.940885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348501 (E_RNA) where: Base-Base interactions energy: -450.717 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.002 local terms energy: -153.630015 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -603.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022449 (E_RNA) where: Base-Base interactions energy: -449.587 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.000 local terms energy: -156.062138 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -591.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063014 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.527 local terms energy: -154.829574 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.311 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -570.065845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680794 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.374 local terms energy: -132.907058 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -560.577669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508167 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -159.741 Base-Backbone interact. energy: 0.408 local terms energy: -138.386740 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -572.302359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490697 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.068 local terms energy: -140.569085 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -633.532647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.532647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.637010 (E_RNA) where: Base-Base interactions energy: -469.284 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.043 local terms energy: -164.992281 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -623.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.816954 (E_RNA) where: Base-Base interactions energy: -459.025 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.791472 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -619.257042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406558 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.004 local terms energy: -153.218080 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -609.437836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570075 (E_RNA) where: Base-Base interactions energy: -458.283 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.323 local terms energy: -150.964445 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.410 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -600.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147794 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.051 local terms energy: -153.395580 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -50.655 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: 475 Temperature: 1.150000 Total energy: -597.990149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208054 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.101520 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -598.265175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380976 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.003 local terms energy: -154.826329 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -571.413348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511984 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -163.111 Base-Backbone interact. energy: 1.718 local terms energy: -150.376977 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -563.908344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.908344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167825 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -168.437 Base-Backbone interact. energy: 0.081 local terms energy: -137.495874 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -574.531550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229176 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.014 local terms energy: -150.250703 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -628.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.746902 (E_RNA) where: Base-Base interactions energy: -462.645 where: short stacking energy: -178.416 Base-Backbone interact. energy: -0.449 local terms energy: -166.178871 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -626.711684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.711684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.972854 (E_RNA) where: Base-Base interactions energy: -461.126 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.001 local terms energy: -166.205824 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -606.496748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646678 (E_RNA) where: Base-Base interactions energy: -455.908 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.001 local terms energy: -150.737872 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -609.169347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427472 (E_RNA) where: Base-Base interactions energy: -455.636 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.126 local terms energy: -153.794053 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.189356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614337 (E_RNA) where: Base-Base interactions energy: -440.585 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.013 local terms energy: -147.016051 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.534 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -593.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880153 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -144.814032 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -602.680320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795701 (E_RNA) where: Base-Base interactions energy: -448.417 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.002 local terms energy: -154.377431 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -576.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329908 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.132 local terms energy: -146.707554 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -571.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704097 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.003 local terms energy: -132.383004 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -568.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398239 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.017 local terms energy: -130.562156 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -627.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.340769 (E_RNA) where: Base-Base interactions energy: -464.997 where: short stacking energy: -178.911 Base-Backbone interact. energy: -0.367 local terms energy: -161.976450 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.218 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -625.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.972454 (E_RNA) where: Base-Base interactions energy: -472.692 where: short stacking energy: -181.720 Base-Backbone interact. energy: -0.041 local terms energy: -153.239356 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.786 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -614.708912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.708912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106397 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.015 local terms energy: -157.287701 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -623.050919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.050919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.476953 (E_RNA) where: Base-Base interactions energy: -461.355 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.002 local terms energy: -162.120469 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -51.145 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -599.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266713 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.145 local terms energy: -153.791662 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -592.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523131 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.128 local terms energy: -146.288880 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.182 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -590.340990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572702 (E_RNA) where: Base-Base interactions energy: -455.105 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.001 local terms energy: -135.466706 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -608.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.137777 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.587121 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.564 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -568.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691103 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.005 local terms energy: -140.290449 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -554.101058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431784 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -122.164569 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -625.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633061 (E_RNA) where: Base-Base interactions energy: -456.820 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.042 local terms energy: -169.935445 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -612.538169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794801 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.337538 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.473 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -620.207158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.207158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.560377 (E_RNA) where: Base-Base interactions energy: -462.880 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.002 local terms energy: -157.835759 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -598.096732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292629 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -156.377951 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -50.925 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -597.987342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177882 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.130 local terms energy: -156.936466 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -587.955178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161445 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.134 local terms energy: -147.219548 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -590.665431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879309 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.000 local terms energy: -149.568706 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.646 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -578.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170762 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.000 local terms energy: -145.093956 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -556.253802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.253802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612823 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.004 local terms energy: -134.826844 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -589.919876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106440 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -164.001 Base-Backbone interact. energy: 0.082 local terms energy: -142.270076 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -617.634704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.634704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.765120 (E_RNA) where: Base-Base interactions energy: -456.024 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.575 local terms energy: -162.949737 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -615.387518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.708838 (E_RNA) where: Base-Base interactions energy: -451.249 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.747 local terms energy: -163.713317 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.127 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -622.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.267098 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -176.648 Base-Backbone interact. energy: -0.041 local terms energy: -160.032762 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.509 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: 479 Temperature: 1.050000 Total energy: -609.132988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.132988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.298740 (E_RNA) where: Base-Base interactions energy: -453.493 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.001 local terms energy: -155.804968 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -587.530988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862316 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.196 local terms energy: -154.344585 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.214 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -594.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741517 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.041 local terms energy: -148.853112 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.040 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -596.379899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555637 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.019 local terms energy: -152.223040 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -586.403459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047040 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -155.033667 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -557.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747248 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.005 local terms energy: -139.065315 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -565.615396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904159 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.910 local terms energy: -142.944555 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -628.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.171984 (E_RNA) where: Base-Base interactions energy: -470.482 where: short stacking energy: -181.272 Base-Backbone interact. energy: -0.001 local terms energy: -161.672306 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -614.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301685 (E_RNA) where: Base-Base interactions energy: -461.997 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.001 local terms energy: -153.048445 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -612.831990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.981050 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.125 local terms energy: -161.569374 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -608.224770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522959 (E_RNA) where: Base-Base interactions energy: -452.941 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.001 local terms energy: -155.580725 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.034 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: 480 Temperature: 1.100000 Total energy: -613.180848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.180848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644608 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.001 local terms energy: -159.822752 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -597.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942470 (E_RNA) where: Base-Base interactions energy: -446.873 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.167 local terms energy: -150.903403 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -588.439840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662157 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.245 local terms energy: -137.072359 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -574.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846099 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.612 local terms energy: -144.325848 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -565.043552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713717 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.400 local terms energy: -130.232521 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -552.697599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408085 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -160.889 Base-Backbone interact. energy: 0.102 local terms energy: -136.494848 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -625.287204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.342802 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -178.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.463076 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -624.549935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.549935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.745516 (E_RNA) where: Base-Base interactions energy: -465.082 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.000 local terms energy: -159.663419 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.514 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -616.273937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488135 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.082 local terms energy: -165.045934 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -607.739216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030641 (E_RNA) where: Base-Base interactions energy: -455.749 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.484 local terms energy: -151.797977 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -600.295492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.295492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951963 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -156.831053 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -589.166981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483126 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.580 local terms energy: -152.860251 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -585.245180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511313 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.083 local terms energy: -139.148081 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -568.834439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305273 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.109 local terms energy: -143.822601 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -51.469 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -565.482060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044896 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.042 local terms energy: -136.040269 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -555.684075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946642 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.093 local terms energy: -131.066757 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -628.038274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.038274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.188629 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.764 local terms energy: -159.897733 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -615.795994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.795994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.029209 (E_RNA) where: Base-Base interactions energy: -448.646 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.127 local terms energy: -167.256169 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -609.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442341 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.486 local terms energy: -158.934589 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -604.272664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348792 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.230110 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -608.776504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162452 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.004 local terms energy: -159.434322 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.199 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -596.969194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216355 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.299 local terms energy: -156.474636 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -577.634569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951846 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.027 local terms energy: -144.786681 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.425 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -587.096672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652879 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -147.231590 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -46.494 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -576.669080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215422 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.005 local terms energy: -148.601198 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -563.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666183 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.009 local terms energy: -130.703701 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -625.747265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.747265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.947350 (E_RNA) where: Base-Base interactions energy: -459.454 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.001 local terms energy: -166.492832 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.494 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -623.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429248 (E_RNA) where: Base-Base interactions energy: -457.007 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.003 local terms energy: -166.419848 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -623.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.370292 (E_RNA) where: Base-Base interactions energy: -461.754 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.122 local terms energy: -161.494540 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -608.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793766 (E_RNA) where: Base-Base interactions energy: -448.933 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.410 local terms energy: -159.449916 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -598.041730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272243 (E_RNA) where: Base-Base interactions energy: -454.889 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.001 local terms energy: -143.381317 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -586.952174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336222 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.001 local terms energy: -146.133747 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -587.777402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029281 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.007 local terms energy: -150.635767 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -595.743175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106296 (E_RNA) where: Base-Base interactions energy: -445.541 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.041 local terms energy: -150.524462 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.993 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -563.900615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662292 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.000 local terms energy: -138.150783 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -551.222778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714106 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.001 local terms energy: -139.904928 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -638.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.624763 (E_RNA) where: Base-Base interactions energy: -468.422 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.003 local terms energy: -170.711655 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -628.765864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.765864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.855466 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -183.400 Base-Backbone interact. energy: -0.002 local terms energy: -161.252560 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -614.820683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.820683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982252 (E_RNA) where: Base-Base interactions energy: -465.457 where: short stacking energy: -181.886 Base-Backbone interact. energy: -0.001 local terms energy: -149.524630 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -613.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731729 (E_RNA) where: Base-Base interactions energy: -457.095 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.987787 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -595.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157674 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.000 local terms energy: -151.741105 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.649 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -605.897506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172617 (E_RNA) where: Base-Base interactions energy: -457.259 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.122 local terms energy: -148.791945 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.165 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: 484 Temperature: 1.200000 Total energy: -594.674464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075204 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.631 local terms energy: -151.915223 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.756 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -577.450978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590836 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.002 local terms energy: -146.162504 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -551.634459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802759 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -157.437 Base-Backbone interact. energy: 0.491 local terms energy: -128.219863 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -563.708421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365897 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.305 local terms energy: -133.027102 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -46.104 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -633.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809280 (E_RNA) where: Base-Base interactions energy: -469.788 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.041 local terms energy: -163.980527 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -625.307441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.307441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.512422 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.003 local terms energy: -165.578386 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -616.343504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666713 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.309402 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.346 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -604.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700701 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.122 local terms energy: -150.553712 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -595.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053232 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.774910 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -46.601 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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -597.075774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340739 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.167 local terms energy: -146.705058 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -589.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133186 (E_RNA) where: Base-Base interactions energy: -446.832 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.122 local terms energy: -143.179506 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.735 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -577.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490642 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.004 local terms energy: -143.313444 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -558.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155621 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.013 local terms energy: -148.984703 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -564.692352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336278 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.004 local terms energy: -138.660542 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -47.747 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -631.549690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.765279 (E_RNA) where: Base-Base interactions energy: -464.272 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.042 local terms energy: -167.451300 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.598 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -637.300237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.300237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.315648 (E_RNA) where: Base-Base interactions energy: -463.572 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.001 local terms energy: -173.742294 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -610.490141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891658 (E_RNA) where: Base-Base interactions energy: -453.608 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.069 local terms energy: -157.214778 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.562 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -614.914849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.914849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.305387 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.000 local terms energy: -159.871553 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -595.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910715 (E_RNA) where: Base-Base interactions energy: -454.292 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.001 local terms energy: -141.965205 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -596.773132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260163 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.020 local terms energy: -154.929686 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -585.675514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155536 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.005 local terms energy: -144.821120 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.891 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -586.324105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718360 (E_RNA) where: Base-Base interactions energy: -453.459 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.002 local terms energy: -133.257205 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -48.325 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -568.804507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246112 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.217 local terms energy: -136.117834 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -49.081 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: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -563.797651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233174 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -164.287 Base-Backbone interact. energy: 0.404 local terms energy: -132.576443 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -625.074065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.380153 (E_RNA) where: Base-Base interactions energy: -468.048 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.003 local terms energy: -157.329246 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.975 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -622.728113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.728113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.879972 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.001 local terms energy: -168.599752 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -614.048771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393854 (E_RNA) where: Base-Base interactions energy: -452.588 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.002 local terms energy: -161.804199 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -598.795227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213547 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.007 local terms energy: -153.403985 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -615.385494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.385494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535011 (E_RNA) where: Base-Base interactions energy: -451.602 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.003 local terms energy: -163.930529 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -590.796192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082089 (E_RNA) where: Base-Base interactions energy: -447.424 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.001 local terms energy: -143.657108 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.823 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: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -590.263595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637524 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.005 local terms energy: -147.540170 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -581.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154738 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.159 local terms energy: -148.490186 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -579.258378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429177 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.001 local terms energy: -137.682161 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -566.023041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725850 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.004 local terms energy: -132.764234 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -627.079032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.079032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.148434 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -177.057 Base-Backbone interact. energy: 1.411 local terms energy: -166.125874 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -622.912082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.912082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.992941 (E_RNA) where: Base-Base interactions energy: -458.470 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.003 local terms energy: -164.519724 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -617.056475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.056475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637420 (E_RNA) where: Base-Base interactions energy: -459.984 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.002 local terms energy: -157.651462 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -608.269566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369337 (E_RNA) where: Base-Base interactions energy: -460.077 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.001 local terms energy: -148.291657 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -594.576906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776432 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.050 local terms energy: -153.176762 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -588.248710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643120 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.004 local terms energy: -149.599559 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -592.845682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187934 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.008 local terms energy: -149.181033 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -575.256403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368752 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.283 local terms energy: -136.879106 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -570.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308568 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.020 local terms energy: -132.291704 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -567.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351428 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.192 local terms energy: -143.050719 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.135 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -626.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419203 (E_RNA) where: Base-Base interactions energy: -463.235 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.004 local terms energy: -163.180453 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.137 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -626.244740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.244740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.361126 (E_RNA) where: Base-Base interactions energy: -467.869 where: short stacking energy: -181.763 Base-Backbone interact. energy: -0.123 local terms energy: -158.552203 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -617.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856221 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.042 local terms energy: -167.194749 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -605.483908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829681 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.001 local terms energy: -158.224192 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.480 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -598.012368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250690 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.239 local terms energy: -150.390222 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -595.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399216 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.006 local terms energy: -153.310665 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -580.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473597 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.014 local terms energy: -143.382082 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -572.983122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317665 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -151.176853 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -571.507687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782061 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.002 local terms energy: -137.819074 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -574.115635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589667 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -169.233 Base-Backbone interact. energy: 0.290 local terms energy: -133.820547 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -628.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639095 (E_RNA) where: Base-Base interactions energy: -468.824 where: short stacking energy: -180.134 Base-Backbone interact. energy: -0.006 local terms energy: -160.390661 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -618.205581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.205581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.373877 (E_RNA) where: Base-Base interactions energy: -455.338 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.000 local terms energy: -163.035259 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -46.717 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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -612.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341417 (E_RNA) where: Base-Base interactions energy: -452.804 where: short stacking energy: -171.701 Base-Backbone interact. energy: 1.684 local terms energy: -162.221617 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -613.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.572995 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.049702 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.263 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -597.370020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754801 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.027 local terms energy: -151.471688 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.809 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -599.271338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.478271 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.003 local terms energy: -147.568470 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -583.404843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866321 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.002 local terms energy: -155.345355 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -46.701 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -568.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079089 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.186 local terms energy: -132.864226 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -568.116245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594808 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.017 local terms energy: -145.084512 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -569.421720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894211 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.002 local terms energy: -140.276227 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -634.795812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.795812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.879430 (E_RNA) where: Base-Base interactions energy: -467.942 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.001 local terms energy: -167.593818 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -617.046323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186173 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.000 local terms energy: -158.464992 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.228 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: 491 Temperature: 1.000000 Total energy: -618.158035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.158035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520988 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.123 local terms energy: -165.172016 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -598.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805061 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.240 local terms energy: -149.789365 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -605.446445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933339 (E_RNA) where: Base-Base interactions energy: -447.512 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.380 local terms energy: -158.041720 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.425 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: 491 Temperature: 1.150000 Total energy: -598.755489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899991 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -152.187126 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -579.432733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627343 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.002 local terms energy: -153.142594 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -576.884082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034615 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.009 local terms energy: -148.726776 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.151 (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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -577.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192818 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.031 local terms energy: -143.829858 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.579 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -562.510350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984492 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -128.519583 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -625.599681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.599681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.695032 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -180.899 Base-Backbone interact. energy: -0.004 local terms energy: -161.814488 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -623.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.476433 (E_RNA) where: Base-Base interactions energy: -462.565 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.241 local terms energy: -160.670265 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.684 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -616.978914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347642 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.018 local terms energy: -167.596984 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -606.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021699 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.007 local terms energy: -158.253703 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -604.877249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611649 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.042 local terms energy: -160.847036 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -595.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602165 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.004 local terms energy: -152.759780 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -584.264523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546861 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.003 local terms energy: -137.116031 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -47.676 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -563.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936116 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.494 local terms energy: -138.390873 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -45.576 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -568.597506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888325 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -160.216 Base-Backbone interact. energy: 0.082 local terms energy: -145.914705 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -574.180036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528048 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -140.313992 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -629.520849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.540921 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.123 local terms energy: -174.457059 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -621.774100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.774100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905876 (E_RNA) where: Base-Base interactions energy: -465.772 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.014 local terms energy: -156.126696 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -622.721659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.721659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.858555 (E_RNA) where: Base-Base interactions energy: -460.614 where: short stacking energy: -179.459 Base-Backbone interact. energy: -0.000 local terms energy: -162.244824 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.335 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: 493 Temperature: 1.050000 Total energy: -605.995649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239891 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.004 local terms energy: -157.695838 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.947 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: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -595.997173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174943 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.159 local terms energy: -155.295237 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -593.429803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905550 (E_RNA) where: Base-Base interactions energy: -446.711 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.013 local terms energy: -147.324820 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -592.444630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781986 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.044 local terms energy: -162.508581 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.135 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -572.562883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.457977 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.026 local terms energy: -139.940409 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -561.708327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264020 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.002 local terms energy: -132.347282 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -44.029 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -546.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458241 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.010 local terms energy: -135.490554 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -634.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.659329 (E_RNA) where: Base-Base interactions energy: -462.888 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.211 local terms energy: -171.559909 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -625.305130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.305130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.475886 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.002 local terms energy: -161.174193 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.532 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -617.930204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.049271 (E_RNA) where: Base-Base interactions energy: -456.123 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.924581 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -607.056668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713371 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.044 local terms energy: -164.289439 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -50.464 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: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -603.617723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940190 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.007 local terms energy: -163.639376 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -602.839985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.249900 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.041 local terms energy: -155.892343 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -577.152764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866804 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.004 local terms energy: -141.477578 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -596.911588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360070 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.030905 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.649 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -574.442546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726170 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.003 local terms energy: -135.423900 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -565.763244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.763244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355679 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.003 local terms energy: -142.793776 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -627.925798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.925798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.056702 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.001 local terms energy: -173.026903 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -618.948686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.948686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257586 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.001 local terms energy: -162.491012 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -609.754146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.754146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913265 (E_RNA) where: Base-Base interactions energy: -459.882 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.000 local terms energy: -150.031488 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -605.978860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483062 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.043 local terms energy: -162.993462 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.444 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -603.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293937 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.000 local terms energy: -150.781947 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -591.106954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415741 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.003 local terms energy: -142.247594 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -584.351957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977018 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.234 local terms energy: -141.980905 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.170 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -578.966084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344343 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.001 local terms energy: -141.832384 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -572.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927131 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.023 local terms energy: -145.185714 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -46.450 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -570.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850712 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.002 local terms energy: -139.744649 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -631.172691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.172691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.284777 (E_RNA) where: Base-Base interactions energy: -466.985 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.041 local terms energy: -164.258214 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -618.616572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.616572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721289 (E_RNA) where: Base-Base interactions energy: -461.304 where: short stacking energy: -178.580 Base-Backbone interact. energy: -0.289 local terms energy: -157.127756 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -601.235731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416160 (E_RNA) where: Base-Base interactions energy: -452.848 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.001 local terms energy: -148.567033 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -606.586160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755067 (E_RNA) where: Base-Base interactions energy: -452.455 where: short stacking energy: -175.183 Base-Backbone interact. energy: -0.005 local terms energy: -156.712262 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -595.412724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709478 (E_RNA) where: Base-Base interactions energy: -451.097 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.239 local terms energy: -144.438183 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -597.356991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796824 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.002 local terms energy: -154.320575 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.596 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -581.684420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.129966 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.002 local terms energy: -145.897652 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -46.649 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -580.193812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677308 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.156 local terms energy: -140.075113 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -45.690 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: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -570.873006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261904 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.010 local terms energy: -138.942785 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -50.042 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: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -557.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946881 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -162.630 Base-Backbone interact. energy: 0.003 local terms energy: -131.903247 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -628.412834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.412834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625528 (E_RNA) where: Base-Base interactions energy: -472.383 where: short stacking energy: -181.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.241509 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -620.629031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.629031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.736112 (E_RNA) where: Base-Base interactions energy: -459.254 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.481183 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -624.334911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.334911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595099 (E_RNA) where: Base-Base interactions energy: -456.719 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.000 local terms energy: -167.875780 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -603.378830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.378830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942418 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.043 local terms energy: -159.654318 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -598.766652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105581 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.047 local terms energy: -154.156801 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -601.589424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476483 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.042 local terms energy: -157.460277 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.770 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: 497 Temperature: 1.200000 Total energy: -589.998749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337905 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.000 local terms energy: -150.522857 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.518 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -587.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829543 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.070600 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -581.867042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113172 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.123 local terms energy: -152.185256 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -552.666345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071853 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.006 local terms energy: -134.016393 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -628.302017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.302017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.641304 (E_RNA) where: Base-Base interactions energy: -455.109 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.000 local terms energy: -173.532568 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -52.707 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -632.854616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.854616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.982834 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -177.729 Base-Backbone interact. energy: -0.000 local terms energy: -167.851588 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -622.174413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.174413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513448 (E_RNA) where: Base-Base interactions energy: -459.109 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.000 local terms energy: -164.287485 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -609.893060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985620 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.285 local terms energy: -157.639802 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -606.688612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388647 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.122 local terms energy: -147.910594 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.031 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: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -591.718711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103934 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.003 local terms energy: -151.739629 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -581.264212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482440 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.135 local terms energy: -144.637078 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -585.183488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728856 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.001 local terms energy: -149.168791 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -579.248783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856084 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.123 local terms energy: -145.986099 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -560.345207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693184 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.015 local terms energy: -137.779969 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -634.422960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.422960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.496292 (E_RNA) where: Base-Base interactions energy: -465.107 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.211 local terms energy: -169.179033 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.639 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: 499 Temperature: 0.950000 Total energy: -627.090784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.196236 (E_RNA) where: Base-Base interactions energy: -463.706 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.000 local terms energy: -163.490272 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -610.179322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.331706 (E_RNA) where: Base-Base interactions energy: -452.290 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.002 local terms energy: -159.713696 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -608.369466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886797 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.477035 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -47.937 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -613.728558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150209 (E_RNA) where: Base-Base interactions energy: -455.817 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.123 local terms energy: -158.210173 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -587.948064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542852 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.064 local terms energy: -151.179890 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.029 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: 499 Temperature: 1.200000 Total energy: -584.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102440 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -142.848393 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -576.072387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355796 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.006 local terms energy: -134.942598 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -588.927271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353973 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.289 local terms energy: -143.313863 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -547.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.833275 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.123 local terms energy: -120.453925 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -623.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.606766 (E_RNA) where: Base-Base interactions energy: -466.006 where: short stacking energy: -180.466 Base-Backbone interact. energy: -0.239 local terms energy: -157.361231 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -614.532042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.618442 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.010 local terms energy: -159.434142 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -631.603234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.045358 (E_RNA) where: Base-Base interactions energy: -459.991 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.362 local terms energy: -171.691821 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.781 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -603.576439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985220 (E_RNA) where: Base-Base interactions energy: -451.830 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.064 local terms energy: -152.592865 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -585.540564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720661 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.100 local terms energy: -143.656133 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -598.174080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297660 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -159.068901 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -584.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175038 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.047 local terms energy: -145.758519 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -590.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138503 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.003 local terms energy: -147.788193 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -561.882583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601081 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.003 local terms energy: -143.753712 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -41.352 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: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -572.600127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959606 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.002 local terms energy: -134.142898 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -631.742007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.742007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.836290 (E_RNA) where: Base-Base interactions energy: -461.201 where: short stacking energy: -182.683 Base-Backbone interact. energy: -0.013 local terms energy: -170.622620 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -626.128440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.128440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.277972 (E_RNA) where: Base-Base interactions energy: -461.273 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.006 local terms energy: -164.999214 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.429 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: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -620.100458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.287622 (E_RNA) where: Base-Base interactions energy: -463.966 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.000 local terms energy: -156.362091 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -607.757534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814612 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.001 local terms energy: -155.987944 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.057 (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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -587.002505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328344 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.007 local terms energy: -152.140971 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -600.927629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447144 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.213 local terms energy: -157.149923 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -582.660272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872636 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.016 local terms energy: -141.633837 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.365 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: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -573.647925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942677 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.826 local terms energy: -140.849173 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -544.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535681 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.011 local terms energy: -133.608204 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -581.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334062 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.003 local terms energy: -144.554297 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.529 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14059958 moves confirmed later: 14267595 all moves confirmed: 28327553 percent of confirmed moves: 3.540944 current total energy: -607.030976 recalc. total energy: -607.030976 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13443602 moves confirmed later: 13633817 all moves confirmed: 27077419 percent of confirmed moves: 3.384677 current total energy: -578.405595 recalc. total energy: -578.405595 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14165450 moves confirmed later: 14366232 all moves confirmed: 28531682 percent of confirmed moves: 3.566460 current total energy: -569.028166 recalc. total energy: -569.028166 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13409410 moves confirmed later: 13595495 all moves confirmed: 27004905 percent of confirmed moves: 3.375613 current total energy: -575.039895 recalc. total energy: -575.039895 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13425777 moves confirmed later: 13611549 all moves confirmed: 27037326 percent of confirmed moves: 3.379666 current total energy: -562.483674 recalc. total energy: -562.483674 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13461241 moves confirmed later: 13644374 all moves confirmed: 27105615 percent of confirmed moves: 3.388202 current total energy: -553.021854 recalc. total energy: -553.021854 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13380344 moves confirmed later: 13566667 all moves confirmed: 26947011 percent of confirmed moves: 3.368376 current total energy: -519.973125 recalc. total energy: -519.973125 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13719236 moves confirmed later: 13914689 all moves confirmed: 27633925 percent of confirmed moves: 3.454241 current total energy: -531.771868 recalc. total energy: -531.771868 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13427228 moves confirmed later: 13607192 all moves confirmed: 27034420 percent of confirmed moves: 3.379303 current total energy: -522.527900 recalc. total energy: -522.527900 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13393440 moves confirmed later: 13580193 all moves confirmed: 26973633 percent of confirmed moves: 3.371704 current total energy: -502.640229 recalc. total energy: -502.640229 out arg RESULTS//1/ID_450-65fee052_01 Time of doing 8000000 iterations: 4952.872 seconds